Molecule SMILES: CCC1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.22326, 1.21348, 1.17451
Dipole moment mu (Debye): 2.991
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1239.833
Zero-point vibrational energy (Hartree): 0.18147
Internal energy at 0 K (Hartree): -424.229818
Internal energy at 298.15 K (Hartree): -424.220267
Enthalpy at 298.15 K (Hartree): -424.219322
Free energy at 298.15 K (Hartree): -424.264453
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -1989.1909798201
Atomization energy at 298.15 K (kcal/mol): -2001.8616415481
Atomization enthalpy at 298.15 K (kcal/mol): -2013.715914067
Atomization free energy at 298.15 K (kcal/mol): -1848.0428704141