Molecule SMILES: O1C2C3C4C=CC2C1C34
Rotational constants A, B, C (GHz): 3.26433, 2.16321, 1.72765
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 816.6035
Zero-point vibrational energy (Hartree): 0.140213
Internal energy at 0 K (Hartree): -384.658483
Internal energy at 298.15 K (Hartree): -384.652989
Enthalpy at 298.15 K (Hartree): -384.652045
Free energy at 298.15 K (Hartree): -384.687918
Heat capacity at 298.15 K (cal/mol K): 24.81
Atomization energy at 0 K (kcal/mol): -1768.034217896
Atomization energy at 298.15 K (kcal/mol): -1779.6971001701
Atomization enthalpy at 298.15 K (kcal/mol): -1789.180016178
Atomization free energy at 298.15 K (kcal/mol): -1650.621008906