Molecule SMILES: CC1CC1O
Rotational constants A, B, C (GHz): 7.36997, 4.78662, 3.53123
Dipole moment mu (Debye): 1.3092
Isotropic polarizability alpha (Bohr^3): 45.84
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 418.298
Zero-point vibrational energy (Hartree): 0.113827
Internal energy at 0 K (Hartree): -232.32907
Internal energy at 298.15 K (Hartree): -232.323327
Enthalpy at 298.15 K (Hartree): -232.322383
Free energy at 298.15 K (Hartree): -232.357426
Heat capacity at 298.15 K (cal/mol K): 20.702
Atomization energy at 0 K (kcal/mol): -1176.716799471
Atomization energy at 298.15 K (kcal/mol): -1184.666710992
Atomization enthalpy at 298.15 K (kcal/mol): -1191.780153016
Atomization free energy at 298.15 K (kcal/mol): -1095.13498189