Molecule SMILES: COC1CC(C)C1O
Rotational constants A, B, C (GHz): 4.15442, 1.38827, 1.18831
Dipole moment mu (Debye): 1.8674
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1085.2459
Zero-point vibrational energy (Hartree): 0.175944
Internal energy at 0 K (Hartree): -386.121362
Internal energy at 298.15 K (Hartree): -386.112398
Enthalpy at 298.15 K (Hartree): -386.111454
Free energy at 298.15 K (Hartree): -386.154885
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1824.981914664
Atomization energy at 298.15 K (kcal/mol): -1837.1317439221
Atomization enthalpy at 298.15 K (kcal/mol): -1848.394275454
Atomization free energy at 298.15 K (kcal/mol): -1692.263133655