Molecule SMILES: CC1CC2CC1CC2O
Rotational constants A, B, C (GHz): 2.94402, 1.33088, 1.25661
Dipole moment mu (Debye): 1.2955
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1146.4332
Zero-point vibrational energy (Hartree): 0.208653
Internal energy at 0 K (Hartree): -388.317216
Internal energy at 298.15 K (Hartree): -388.308948
Enthalpy at 298.15 K (Hartree): -388.308003
Free energy at 298.15 K (Hartree): -388.349578
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2180.367244251
Atomization energy at 298.15 K (kcal/mol): -2195.6207330231
Atomization enthalpy at 298.15 K (kcal/mol): -2208.660997552
Atomization free energy at 298.15 K (kcal/mol): -2024.6778687881