Molecule SMILES: OC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.35139, 2.55651, 2.13513
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 709.4734
Zero-point vibrational energy (Hartree): 0.132843
Internal energy at 0 K (Hartree): -346.57339
Internal energy at 298.15 K (Hartree): -346.567479
Enthalpy at 298.15 K (Hartree): -346.566535
Free energy at 298.15 K (Hartree): -346.602966
Heat capacity at 298.15 K (cal/mol K): 24.961
Atomization energy at 0 K (kcal/mol): -1618.4856455071
Atomization energy at 298.15 K (kcal/mol): -1628.9976762751
Atomization enthalpy at 298.15 K (kcal/mol): -1637.888223787
Atomization free energy at 298.15 K (kcal/mol): -1510.288033691