Molecule SMILES: CC1CC(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.00978, 1.42246, 1.08527
Dipole moment mu (Debye): 2.6349
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1256.7068
Zero-point vibrational energy (Hartree): 0.203817
Internal energy at 0 K (Hartree): -425.416743
Internal energy at 298.15 K (Hartree): -425.406248
Enthalpy at 298.15 K (Hartree): -425.405304
Free energy at 298.15 K (Hartree): -425.451552
Heat capacity at 298.15 K (cal/mol K): 39.637
Atomization energy at 0 K (kcal/mol): -2106.1454797311
Atomization energy at 298.15 K (kcal/mol): -2120.000878451
Atomization enthalpy at 298.15 K (kcal/mol): -2133.041770489
Atomization free energy at 298.15 K (kcal/mol): -1951.735595119