Molecule SMILES: CC(=O)CCC1CC1O
Rotational constants A, B, C (GHz): 3.93323, 0.68349, 0.61804
Dipole moment mu (Debye): 3.512
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1827.3803
Zero-point vibrational energy (Hartree): 0.179286
Internal energy at 0 K (Hartree): -424.230886
Internal energy at 298.15 K (Hartree): -424.220311
Enthalpy at 298.15 K (Hartree): -424.219367
Free energy at 298.15 K (Hartree): -424.268579
Heat capacity at 298.15 K (cal/mol K): 37.319
Atomization energy at 0 K (kcal/mol): -1989.8611594321
Atomization energy at 298.15 K (kcal/mol): -2001.8892519441
Atomization enthalpy at 298.15 K (kcal/mol): -2013.744151972
Atomization free energy at 298.15 K (kcal/mol): -1850.631972548