Molecule SMILES: CC12OC1C1CC21
Rotational constants A, B, C (GHz): 5.40373, 2.65679, 2.33002
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 631.0308
Zero-point vibrational energy (Hartree): 0.124448
Internal energy at 0 K (Hartree): -308.444609
Internal energy at 298.15 K (Hartree): -308.43855
Enthalpy at 298.15 K (Hartree): -308.437606
Free energy at 298.15 K (Hartree): -308.473978
Heat capacity at 298.15 K (cal/mol K): 24.103
Atomization energy at 0 K (kcal/mol): -1441.522459926
Atomization energy at 298.15 K (kcal/mol): -1451.052439109
Atomization enthalpy at 298.15 K (kcal/mol): -1459.350618125
Atomization free energy at 298.15 K (kcal/mol): -1342.322072152