Molecule SMILES: C1CC1C1CCO1
Rotational constants A, B, C (GHz): 6.94335, 1.70221, 1.48609
Dipole moment mu (Debye): 1.6537
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 850.9404
Zero-point vibrational energy (Hartree): 0.149169
Internal energy at 0 K (Hartree): -309.684577
Internal energy at 298.15 K (Hartree): -309.677714
Enthalpy at 298.15 K (Hartree): -309.67677
Free energy at 298.15 K (Hartree): -309.715894
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1591.761919724
Atomization energy at 298.15 K (kcal/mol): -1602.564487159
Atomization enthalpy at 298.15 K (kcal/mol): -1612.048658185
Atomization free energy at 298.15 K (kcal/mol): -1480.41295771