Molecule SMILES: CC1CCO1
Rotational constants A, B, C (GHz): 9.93129, 4.56362, 3.63704
Dipole moment mu (Debye): 1.6826
Isotropic polarizability alpha (Bohr^3): 45.72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 407.6909
Zero-point vibrational energy (Hartree): 0.11459
Internal energy at 0 K (Hartree): -232.33123
Internal energy at 298.15 K (Hartree): -232.325877
Enthalpy at 298.15 K (Hartree): -232.324933
Free energy at 298.15 K (Hartree): -232.359589
Heat capacity at 298.15 K (cal/mol K): 18.582
Atomization energy at 0 K (kcal/mol): -1178.072218911
Atomization energy at 298.15 K (kcal/mol): -1186.266858942
Atomization enthalpy at 298.15 K (kcal/mol): -1193.380300966
Atomization free energy at 298.15 K (kcal/mol): -1096.492283857