Molecule SMILES: C1OC2CC1CCC2
Rotational constants A, B, C (GHz): 2.83066, 2.49745, 2.04602
Dipole moment mu (Debye): 1.5324
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 796.8186
Zero-point vibrational energy (Hartree): 0.181827
Internal energy at 0 K (Hartree): -349.032105
Internal energy at 298.15 K (Hartree): -349.025736
Enthalpy at 298.15 K (Hartree): -349.024792
Free energy at 298.15 K (Hartree): -349.062171
Heat capacity at 298.15 K (cal/mol K): 26.715
Atomization energy at 0 K (kcal/mol): -1905.648196614
Atomization energy at 298.15 K (kcal/mol): -1919.427039236
Atomization enthalpy at 298.15 K (kcal/mol): -1930.689570768
Atomization free energy at 298.15 K (kcal/mol): -1771.016140664