Molecule SMILES: C1C2C=CC3OC12C=C3
Rotational constants A, B, C (GHz): 2.68056, 2.29974, 1.69586
Dipole moment mu (Debye): 1.5417
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 847.8182
Zero-point vibrational energy (Hartree): 0.138076
Internal energy at 0 K (Hartree): -384.645762
Internal energy at 298.15 K (Hartree): -384.639486
Enthalpy at 298.15 K (Hartree): -384.638542
Free energy at 298.15 K (Hartree): -384.675815
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1760.051675907
Atomization energy at 298.15 K (kcal/mol): -1771.223846143
Atomization enthalpy at 298.15 K (kcal/mol): -1780.706762151
Atomization free energy at 298.15 K (kcal/mol): -1643.0262674791