Molecule SMILES: CC(C)C1CC(O)C1O
Rotational constants A, B, C (GHz): 2.92456, 1.06046, 0.87942
Dipole moment mu (Debye): 1.0067
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1411.263
Zero-point vibrational energy (Hartree): 0.204173
Internal energy at 0 K (Hartree): -425.419999
Internal energy at 298.15 K (Hartree): -425.409631
Enthalpy at 298.15 K (Hartree): -425.408687
Free energy at 298.15 K (Hartree): -425.455153
Heat capacity at 298.15 K (cal/mol K): 38.974
Atomization energy at 0 K (kcal/mol): -2108.1886490351
Atomization energy at 298.15 K (kcal/mol): -2122.1237413981
Atomization enthalpy at 298.15 K (kcal/mol): -2135.164633436
Atomization free energy at 298.15 K (kcal/mol): -1953.9952550281