Molecule SMILES: C1OC2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.43114, 2.87207, 2.23555
Dipole moment mu (Debye): 1.5716
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 678.9359
Zero-point vibrational energy (Hartree): 0.134158
Internal energy at 0 K (Hartree): -346.593345
Internal energy at 298.15 K (Hartree): -346.587902
Enthalpy at 298.15 K (Hartree): -346.586958
Free energy at 298.15 K (Hartree): -346.622512
Heat capacity at 298.15 K (cal/mol K): 23.097
Atomization energy at 0 K (kcal/mol): -1631.007587602
Atomization energy at 298.15 K (kcal/mol): -1641.813292582
Atomization enthalpy at 298.15 K (kcal/mol): -1650.703840094
Atomization free energy at 298.15 K (kcal/mol): -1522.553324605