Molecule SMILES: CC1C(C)C1CO
Rotational constants A, B, C (GHz): 3.5457, 1.95994, 1.6049
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 869.0372
Zero-point vibrational energy (Hartree): 0.170521
Internal energy at 0 K (Hartree): -310.902165
Internal energy at 298.15 K (Hartree): -310.893498
Enthalpy at 298.15 K (Hartree): -310.892554
Free energy at 298.15 K (Hartree): -310.935068
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1727.9577281021
Atomization energy at 298.15 K (kcal/mol): -1739.4053747891
Atomization enthalpy at 298.15 K (kcal/mol): -1750.075537825
Atomization free energy at 298.15 K (kcal/mol): -1604.23303359