Molecule SMILES: COC1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.75976, 1.23253, 1.05917
Dipole moment mu (Debye): 2.4623
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1247.3474
Zero-point vibrational energy (Hartree): 0.181363
Internal energy at 0 K (Hartree): -424.187644
Internal energy at 298.15 K (Hartree): -424.178315
Enthalpy at 298.15 K (Hartree): -424.177371
Free energy at 298.15 K (Hartree): -424.22177
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -1962.726415254
Atomization energy at 298.15 K (kcal/mol): -1975.5363839801
Atomization enthalpy at 298.15 K (kcal/mol): -1987.391284008
Atomization free energy at 298.15 K (kcal/mol): -1821.2589037671