Molecule SMILES: OC1C2C1C1CC2C=C1
Rotational constants A, B, C (GHz): 3.37806, 1.44584, 1.42446
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 997.237
Zero-point vibrational energy (Hartree): 0.162017
Internal energy at 0 K (Hartree): -385.862094
Internal energy at 298.15 K (Hartree): -385.855267
Enthalpy at 298.15 K (Hartree): -385.854323
Free energy at 298.15 K (Hartree): -385.892784
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1895.4593329811
Atomization energy at 298.15 K (kcal/mol): -1908.0628512461
Atomization enthalpy at 298.15 K (kcal/mol): -1918.731759264
Atomization free energy at 298.15 K (kcal/mol): -1765.4626860141