Molecule SMILES: OC1CC11C=CNC1=O
Rotational constants A, B, C (GHz): 2.7584, 1.539, 1.14967
Dipole moment mu (Debye): 2.2743
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1052.7461
Zero-point vibrational energy (Hartree): 0.124543
Internal energy at 0 K (Hartree): -437.911965
Internal energy at 298.15 K (Hartree): -437.903936
Enthalpy at 298.15 K (Hartree): -437.902992
Free energy at 298.15 K (Hartree): -437.9444
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1641.8164301271
Atomization energy at 298.15 K (kcal/mol): -1650.9987693241
Atomization enthalpy at 298.15 K (kcal/mol): -1659.888689327
Atomization free energy at 298.15 K (kcal/mol): -1532.4070984321