Molecule SMILES: OC12C3C4C=C1CC2C34
Rotational constants A, B, C (GHz): 2.71813, 2.20389, 1.83197
Dipole moment mu (Debye): 1.1373
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 827.1745
Zero-point vibrational energy (Hartree): 0.136731
Internal energy at 0 K (Hartree): -384.585372
Internal energy at 298.15 K (Hartree): -384.578844
Enthalpy at 298.15 K (Hartree): -384.5779
Free energy at 298.15 K (Hartree): -384.615662
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1722.1564073971
Atomization energy at 298.15 K (kcal/mol): -1733.170445365
Atomization enthalpy at 298.15 K (kcal/mol): -1742.653361373
Atomization free energy at 298.15 K (kcal/mol): -1605.279718602