Molecule SMILES: OC12CC1(OC2=N)C=O
Rotational constants A, B, C (GHz): 2.94618, 1.39675, 1.16049
Dipole moment mu (Debye): 1.5358
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1041.8939
Zero-point vibrational energy (Hartree): 0.098686
Internal energy at 0 K (Hartree): -473.792738
Internal energy at 298.15 K (Hartree): -473.784689
Enthalpy at 298.15 K (Hartree): -473.783745
Free energy at 298.15 K (Hartree): -473.825504
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1430.6671817351
Atomization energy at 298.15 K (kcal/mol): -1438.059237755
Atomization enthalpy at 298.15 K (kcal/mol): -1445.7631657481
Atomization free energy at 298.15 K (kcal/mol): -1334.5804936191