Molecule SMILES: COC1(C)CC2CC2O1
Rotational constants A, B, C (GHz): 2.69741, 1.50598, 1.30406
Dipole moment mu (Debye): 0.5582
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1094.9663
Zero-point vibrational energy (Hartree): 0.181872
Internal energy at 0 K (Hartree): -424.219394
Internal energy at 298.15 K (Hartree): -424.210598
Enthalpy at 298.15 K (Hartree): -424.209654
Free energy at 298.15 K (Hartree): -424.25239
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1982.6498260041
Atomization energy at 298.15 K (kcal/mol): -1995.7942570271
Atomization enthalpy at 298.15 K (kcal/mol): -2007.649157055
Atomization free energy at 298.15 K (kcal/mol): -1840.4732293471