Molecule SMILES: OC1C2C=CC1C1CC21
Rotational constants A, B, C (GHz): 2.87775, 1.7713, 1.5911
Dipole moment mu (Debye): 1.8444
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 928.687
Zero-point vibrational energy (Hartree): 0.162708
Internal energy at 0 K (Hartree): -385.868595
Internal energy at 298.15 K (Hartree): -385.862004
Enthalpy at 298.15 K (Hartree): -385.861059
Free energy at 298.15 K (Hartree): -385.898935
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1899.5387689901
Atomization energy at 298.15 K (kcal/mol): -1912.2903793791
Atomization enthalpy at 298.15 K (kcal/mol): -1922.958659888
Atomization free energy at 298.15 K (kcal/mol): -1769.322493873