Molecule SMILES: CC1CC1(O)C1CCO1
Rotational constants A, B, C (GHz): 2.77382, 1.17678, 1.11343
Dipole moment mu (Debye): 1.0455
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1240.0246
Zero-point vibrational energy (Hartree): 0.181105
Internal energy at 0 K (Hartree): -424.192595
Internal energy at 298.15 K (Hartree): -424.18307
Enthalpy at 298.15 K (Hartree): -424.182126
Free energy at 298.15 K (Hartree): -424.227163
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1965.8332123131
Atomization energy at 298.15 K (kcal/mol): -1978.520189275
Atomization enthalpy at 298.15 K (kcal/mol): -1990.375089303
Atomization free energy at 298.15 K (kcal/mol): -1824.643059804