Molecule SMILES: CCCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.31177, 0.8571, 0.83355
Dipole moment mu (Debye): 1.6375
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1522.0526
Zero-point vibrational energy (Hartree): 0.207241
Internal energy at 0 K (Hartree): -388.278954
Internal energy at 298.15 K (Hartree): -388.27026
Enthalpy at 298.15 K (Hartree): -388.269315
Free energy at 298.15 K (Hartree): -388.312693
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -2156.3574948931
Atomization energy at 298.15 K (kcal/mol): -2171.3436648311
Atomization enthalpy at 298.15 K (kcal/mol): -2184.38392936
Atomization free energy at 298.15 K (kcal/mol): -2001.5321993231