Molecule SMILES: CC1CCC1=O
Rotational constants A, B, C (GHz): 4.70272, 3.90423, 2.33651
Dipole moment mu (Debye): 2.6766
Isotropic polarizability alpha (Bohr^3): 53.75
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 567.3641
Zero-point vibrational energy (Hartree): 0.118901
Internal energy at 0 K (Hartree): -270.447268
Internal energy at 298.15 K (Hartree): -270.440964
Enthalpy at 298.15 K (Hartree): -270.44002
Free energy at 298.15 K (Hartree): -270.477179
Heat capacity at 298.15 K (cal/mol K): 22.502
Atomization energy at 0 K (kcal/mol): -1347.039057305
Atomization energy at 298.15 K (kcal/mol): -1355.52611653
Atomization enthalpy at 298.15 K (kcal/mol): -1363.23192705
Atomization free energy at 298.15 K (kcal/mol): -1257.305897814