Molecule SMILES: CC1(CO1)C1=NON=C1
Rotational constants A, B, C (GHz): 3.7377, 1.27177, 1.03343
Dipole moment mu (Debye): 3.1112
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1112.607
Zero-point vibrational energy (Hartree): 0.111704
Internal energy at 0 K (Hartree): -453.885356
Internal energy at 298.15 K (Hartree): -453.877652
Enthalpy at 298.15 K (Hartree): -453.876708
Free energy at 298.15 K (Hartree): -453.918154
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1476.514871802
Atomization energy at 298.15 K (kcal/mol): -1485.0119711711
Atomization enthalpy at 298.15 K (kcal/mol): -1493.3088951691
Atomization free energy at 298.15 K (kcal/mol): -1373.710699841