Molecule SMILES: CC1(CC(=CN1)C=O)C
Rotational constants A, B, C (GHz): 3.28218, 1.03725, 0.95494
Dipole moment mu (Debye): 5.4148
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1321.4891
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -403.188913
Internal energy at 298.15 K (Hartree): -403.179758
Enthalpy at 298.15 K (Hartree): -403.178814
Free energy at 298.15 K (Hartree): -403.222589
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1951.5944055941
Atomization energy at 298.15 K (kcal/mol): -1963.6250081421
Atomization enthalpy at 298.15 K (kcal/mol): -1974.886912165
Atomization free energy at 298.15 K (kcal/mol): -1816.4779126961