Molecule SMILES: OCCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.31883, 0.86459, 0.83842
Dipole moment mu (Debye): 1.3722
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1458.9601
Zero-point vibrational energy (Hartree): 0.183718
Internal energy at 0 K (Hartree): -387.053894
Internal energy at 298.15 K (Hartree): -387.045386
Enthalpy at 298.15 K (Hartree): -387.044442
Free energy at 298.15 K (Hartree): -387.087666
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -2015.4729392671
Atomization energy at 298.15 K (kcal/mol): -2028.798720391
Atomization enthalpy at 298.15 K (kcal/mol): -2040.653620419
Atomization free energy at 298.15 K (kcal/mol): -1874.0393132661