Molecule SMILES: OC1C=CC2CC2C=C1
Rotational constants A, B, C (GHz): 2.37184, 1.72569, 1.43946
Dipole moment mu (Debye): 1.3205
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1009.2351
Zero-point vibrational energy (Hartree): 0.161414
Internal energy at 0 K (Hartree): -385.873603
Internal energy at 298.15 K (Hartree): -385.865818
Enthalpy at 298.15 K (Hartree): -385.864874
Free energy at 298.15 K (Hartree): -385.905399
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1902.6813340621
Atomization energy at 298.15 K (kcal/mol): -1914.683698705
Atomization enthalpy at 298.15 K (kcal/mol): -1925.352606723
Atomization free energy at 298.15 K (kcal/mol): -1773.3787120491