Molecule SMILES: CC1OCC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.1565, 1.55791, 1.11094
Dipole moment mu (Debye): 1.3563
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1072.8099
Zero-point vibrational energy (Hartree): 0.137486
Internal energy at 0 K (Hartree): -421.845643
Internal energy at 298.15 K (Hartree): -421.838143
Enthalpy at 298.15 K (Hartree): -421.837199
Free energy at 298.15 K (Hartree): -421.877825
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1748.8029495731
Atomization energy at 298.15 K (kcal/mol): -1759.2064212841
Atomization enthalpy at 298.15 K (kcal/mol): -1768.689337292
Atomization free energy at 298.15 K (kcal/mol): -1632.857484134