Molecule SMILES: COC12CC1(C)CC2O
Rotational constants A, B, C (GHz): 2.08529, 1.59478, 1.16386
Dipole moment mu (Debye): 1.9931
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1174.8597
Zero-point vibrational energy (Hartree): 0.180216
Internal energy at 0 K (Hartree): -424.188117
Internal energy at 298.15 K (Hartree): -424.178213
Enthalpy at 298.15 K (Hartree): -424.177269
Free energy at 298.15 K (Hartree): -424.222815
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1963.023227011
Atomization energy at 298.15 K (kcal/mol): -1975.4723780621
Atomization enthalpy at 298.15 K (kcal/mol): -1987.32727809
Atomization free energy at 298.15 K (kcal/mol): -1821.9146506721