Molecule SMILES: OC1CC2=CCCC12O
Rotational constants A, B, C (GHz): 2.33872, 1.57928, 1.49123
Dipole moment mu (Debye): 1.3313
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1023.4766
Zero-point vibrational energy (Hartree): 0.158899
Internal energy at 0 K (Hartree): -423.000995
Internal energy at 298.15 K (Hartree): -422.992526
Enthalpy at 298.15 K (Hartree): -422.991582
Free energy at 298.15 K (Hartree): -423.033613
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1845.9451078271
Atomization energy at 298.15 K (kcal/mol): -1857.517628805
Atomization enthalpy at 298.15 K (kcal/mol): -1868.186536823
Atomization free energy at 298.15 K (kcal/mol): -1716.90227454