Molecule SMILES: COC1C(C)CC1C=O
Rotational constants A, B, C (GHz): 1.95206, 1.50721, 1.07651
Dipole moment mu (Debye): 2.4859
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1230.9262
Zero-point vibrational energy (Hartree): 0.180214
Internal energy at 0 K (Hartree): -424.216122
Internal energy at 298.15 K (Hartree): -424.206135
Enthalpy at 298.15 K (Hartree): -424.205191
Free energy at 298.15 K (Hartree): -424.251554
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -1980.5966165561
Atomization energy at 298.15 K (kcal/mol): -1992.9936843601
Atomization enthalpy at 298.15 K (kcal/mol): -2004.848584388
Atomization free energy at 298.15 K (kcal/mol): -1839.948631823