Molecule SMILES: COC1C(C)CC1(C)O
Rotational constants A, B, C (GHz): 1.99771, 1.42632, 1.0957
Dipole moment mu (Debye): 0.8118
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1268.72
Zero-point vibrational energy (Hartree): 0.202789
Internal energy at 0 K (Hartree): -425.412288
Internal energy at 298.15 K (Hartree): -425.401623
Enthalpy at 298.15 K (Hartree): -425.400678
Free energy at 298.15 K (Hartree): -425.447358
Heat capacity at 298.15 K (cal/mol K): 39.625
Atomization energy at 0 K (kcal/mol): -2103.3499271361
Atomization energy at 298.15 K (kcal/mol): -2117.0986493261
Atomization enthalpy at 298.15 K (kcal/mol): -2130.138913855
Atomization free energy at 298.15 K (kcal/mol): -1949.1038223731