Molecule SMILES: COC1C(C=O)C1(C)C
Rotational constants A, B, C (GHz): 1.67111, 1.48067, 1.00019
Dipole moment mu (Debye): 3.0776
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1317.3708
Zero-point vibrational energy (Hartree): 0.178949
Internal energy at 0 K (Hartree): -424.218343
Internal energy at 298.15 K (Hartree): -424.207858
Enthalpy at 298.15 K (Hartree): -424.206914
Free energy at 298.15 K (Hartree): -424.253632
Heat capacity at 298.15 K (cal/mol K): 37.71
Atomization energy at 0 K (kcal/mol): -1981.9903140451
Atomization energy at 298.15 K (kcal/mol): -1994.0748823671
Atomization enthalpy at 298.15 K (kcal/mol): -2005.929782395
Atomization free energy at 298.15 K (kcal/mol): -1841.252595525