Molecule SMILES: CC1CC(CO)C1O
Rotational constants A, B, C (GHz): 2.89109, 1.48944, 1.26728
Dipole moment mu (Debye): 1.5615
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1059.5135
Zero-point vibrational energy (Hartree): 0.176155
Internal energy at 0 K (Hartree): -386.120588
Internal energy at 298.15 K (Hartree): -386.111472
Enthalpy at 298.15 K (Hartree): -386.110528
Free energy at 298.15 K (Hartree): -386.15419
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1824.4962226981
Atomization energy at 298.15 K (kcal/mol): -1836.5506705881
Atomization enthalpy at 298.15 K (kcal/mol): -1847.81320212
Atomization free energy at 298.15 K (kcal/mol): -1691.8270149001