Molecule SMILES: CN=c1occ(o1)C=O
Rotational constants A, B, C (GHz): 5.26775, 0.95759, 0.81437
Dipole moment mu (Debye): 4.7374
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1334.9512
Zero-point vibrational energy (Hartree): 0.099363
Internal energy at 0 K (Hartree): -473.839334
Internal energy at 298.15 K (Hartree): -473.831012
Enthalpy at 298.15 K (Hartree): -473.830068
Free energy at 298.15 K (Hartree): -473.8732
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1459.9065910991
Atomization energy at 298.15 K (kcal/mol): -1467.127337162
Atomization enthalpy at 298.15 K (kcal/mol): -1474.831265155
Atomization free energy at 298.15 K (kcal/mol): -1364.510162883