Molecule SMILES: COC12CC1CC2(C)O
Rotational constants A, B, C (GHz): 2.12068, 1.66047, 1.30359
Dipole moment mu (Debye): 1.9508
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1109.6199
Zero-point vibrational energy (Hartree): 0.179908
Internal energy at 0 K (Hartree): -424.183286
Internal energy at 298.15 K (Hartree): -424.173654
Enthalpy at 298.15 K (Hartree): -424.17271
Free energy at 298.15 K (Hartree): -424.217347
Heat capacity at 298.15 K (cal/mol K): 36.705
Atomization energy at 0 K (kcal/mol): -1959.9917310321
Atomization energy at 298.15 K (kcal/mol): -1972.611564531
Atomization enthalpy at 298.15 K (kcal/mol): -1984.466464559
Atomization free energy at 298.15 K (kcal/mol): -1818.4834314601