Molecule SMILES: CC1CC2CC1C2O
Rotational constants A, B, C (GHz): 3.37269, 1.79988, 1.56977
Dipole moment mu (Debye): 1.5452
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 918.395
Zero-point vibrational energy (Hartree): 0.178699
Internal energy at 0 K (Hartree): -348.99256
Internal energy at 298.15 K (Hartree): -348.985056
Enthalpy at 298.15 K (Hartree): -348.984112
Free energy at 298.15 K (Hartree): -349.02375
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1880.8333532091
Atomization energy at 298.15 K (kcal/mol): -1893.8999731161
Atomization enthalpy at 298.15 K (kcal/mol): -1905.162504648
Atomization free energy at 298.15 K (kcal/mol): -1746.9066173751