Molecule SMILES: C1C2OC3C=C1C1C2C31
Rotational constants A, B, C (GHz): 2.6532, 2.54307, 2.38058
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 741.1877
Zero-point vibrational energy (Hartree): 0.139809
Internal energy at 0 K (Hartree): -384.622072
Internal energy at 298.15 K (Hartree): -384.616779
Enthalpy at 298.15 K (Hartree): -384.615835
Free energy at 298.15 K (Hartree): -384.651223
Heat capacity at 298.15 K (cal/mol K): 24.375
Atomization energy at 0 K (kcal/mol): -1745.1859876971
Atomization energy at 298.15 K (kcal/mol): -1756.97499928
Atomization enthalpy at 298.15 K (kcal/mol): -1766.457915288
Atomization free energy at 298.15 K (kcal/mol): -1627.594566151