Molecule SMILES: COC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.97578, 1.55321, 1.24084
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 987.1423
Zero-point vibrational energy (Hartree): 0.128356
Internal energy at 0 K (Hartree): -420.892378
Internal energy at 298.15 K (Hartree): -420.883734
Enthalpy at 298.15 K (Hartree): -420.88279
Free energy at 298.15 K (Hartree): -420.925735
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1545.3017808731
Atomization energy at 298.15 K (kcal/mol): -1554.097574526
Atomization enthalpy at 298.15 K (kcal/mol): -1562.988122038
Atomization free energy at 298.15 K (kcal/mol): -1438.964733242