Molecule SMILES: COC12CC(C1)OC2C
Rotational constants A, B, C (GHz): 2.39024, 1.65667, 1.27086
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1091.5044
Zero-point vibrational energy (Hartree): 0.182279
Internal energy at 0 K (Hartree): -424.198301
Internal energy at 298.15 K (Hartree): -424.189613
Enthalpy at 298.15 K (Hartree): -424.188669
Free energy at 298.15 K (Hartree): -424.231423
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1969.4137786671
Atomization energy at 298.15 K (kcal/mol): -1982.6259806621
Atomization enthalpy at 298.15 K (kcal/mol): -1994.48088069
Atomization free energy at 298.15 K (kcal/mol): -1827.316248144