Molecule SMILES: CC1CN2CC1C2C=O
Rotational constants A, B, C (GHz): 3.05105, 1.29018, 1.13117
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1157.6139
Zero-point vibrational energy (Hartree): 0.171784
Internal energy at 0 K (Hartree): -403.119509
Internal energy at 298.15 K (Hartree): -403.11134
Enthalpy at 298.15 K (Hartree): -403.110395
Free energy at 298.15 K (Hartree): -403.152589
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1908.042770958
Atomization energy at 298.15 K (kcal/mol): -1920.69209738
Atomization enthalpy at 298.15 K (kcal/mol): -1931.953373894
Atomization free energy at 298.15 K (kcal/mol): -1772.552282696