Molecule SMILES: CCC1CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.52954, 1.17698, 0.91298
Dipole moment mu (Debye): 2.8748
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1343.4403
Zero-point vibrational energy (Hartree): 0.181543
Internal energy at 0 K (Hartree): -424.265648
Internal energy at 298.15 K (Hartree): -424.256166
Enthalpy at 298.15 K (Hartree): -424.255222
Free energy at 298.15 K (Hartree): -424.300156
Heat capacity at 298.15 K (cal/mol K): 35.575
Atomization energy at 0 K (kcal/mol): -2011.6746272901
Atomization energy at 298.15 K (kcal/mol): -2024.3885871391
Atomization enthalpy at 298.15 K (kcal/mol): -2036.243487167
Atomization free energy at 298.15 K (kcal/mol): -1870.4468242411