Molecule SMILES: OC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 4.59024, 2.29476, 1.90219
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 56.62
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 705.7158
Zero-point vibrational energy (Hartree): 0.123889
Internal energy at 0 K (Hartree): -345.608193
Internal energy at 298.15 K (Hartree): -345.601232
Enthalpy at 298.15 K (Hartree): -345.600288
Free energy at 298.15 K (Hartree): -345.638988
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1407.4970394191
Atomization energy at 298.15 K (kcal/mol): -1416.460377975
Atomization enthalpy at 298.15 K (kcal/mol): -1424.758556991
Atomization free energy at 298.15 K (kcal/mol): -1308.935455807