Molecule SMILES: CC1C(C)C(CO)C1O
Rotational constants A, B, C (GHz): 2.01677, 1.43785, 1.05599
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1260.6681
Zero-point vibrational energy (Hartree): 0.20518
Internal energy at 0 K (Hartree): -425.412915
Internal energy at 298.15 K (Hartree): -425.402817
Enthalpy at 298.15 K (Hartree): -425.401873
Free energy at 298.15 K (Hartree): -425.447285
Heat capacity at 298.15 K (cal/mol K): 38.574
Atomization energy at 0 K (kcal/mol): -2103.7433752791
Atomization energy at 298.15 K (kcal/mol): -2117.8478950721
Atomization enthalpy at 298.15 K (kcal/mol): -2130.8887871101
Atomization free energy at 298.15 K (kcal/mol): -1949.0580142161