Molecule SMILES: CCC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 4.1267, 0.72742, 0.66217
Dipole moment mu (Debye): 2.2135
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1746.634
Zero-point vibrational energy (Hartree): 0.179421
Internal energy at 0 K (Hartree): -424.231683
Internal energy at 298.15 K (Hartree): -424.221164
Enthalpy at 298.15 K (Hartree): -424.220219
Free energy at 298.15 K (Hartree): -424.269223
Heat capacity at 298.15 K (cal/mol K): 37.274
Atomization energy at 0 K (kcal/mol): -1990.361284105
Atomization energy at 298.15 K (kcal/mol): -2002.424517121
Atomization enthalpy at 298.15 K (kcal/mol): -2014.27878964
Atomization free energy at 298.15 K (kcal/mol): -1851.036088344