Molecule SMILES: COC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.29031, 1.49311, 1.01256
Dipole moment mu (Debye): 2.114
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1211.1045
Zero-point vibrational energy (Hartree): 0.156973
Internal energy at 0 K (Hartree): -423.002525
Internal energy at 298.15 K (Hartree): -422.993394
Enthalpy at 298.15 K (Hartree): -422.99245
Free energy at 298.15 K (Hartree): -423.036849
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1846.905196597
Atomization energy at 298.15 K (kcal/mol): -1858.062306617
Atomization enthalpy at 298.15 K (kcal/mol): -1868.731214635
Atomization free energy at 298.15 K (kcal/mol): -1718.932893664