Molecule SMILES: COCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.85682, 0.84534, 0.7741
Dipole moment mu (Debye): 1.1303
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1542.8766
Zero-point vibrational energy (Hartree): 0.182728
Internal energy at 0 K (Hartree): -387.07749
Internal energy at 298.15 K (Hartree): -387.068632
Enthalpy at 298.15 K (Hartree): -387.067687
Free energy at 298.15 K (Hartree): -387.111588
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -2030.2796416311
Atomization energy at 298.15 K (kcal/mol): -2043.3857946051
Atomization enthalpy at 298.15 K (kcal/mol): -2055.240067124
Atomization free energy at 298.15 K (kcal/mol): -1889.0505835641