Molecule SMILES: CC1CC=CN(C1)C=O
Rotational constants A, B, C (GHz): 3.26763, 1.11628, 0.86565
Dipole moment mu (Debye): 3.9665
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1345.3156
Zero-point vibrational energy (Hartree): 0.172503
Internal energy at 0 K (Hartree): -403.200884
Internal energy at 298.15 K (Hartree): -403.192307
Enthalpy at 298.15 K (Hartree): -403.191363
Free energy at 298.15 K (Hartree): -403.234065
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1959.106315833
Atomization energy at 298.15 K (kcal/mol): -1971.4996185831
Atomization enthalpy at 298.15 K (kcal/mol): -1982.761522606
Atomization free energy at 298.15 K (kcal/mol): -1823.6792059801