Molecule SMILES: OC1COC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.14514, 1.6076, 1.15321
Dipole moment mu (Debye): 0.6029
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1009.8277
Zero-point vibrational energy (Hartree): 0.114349
Internal energy at 0 K (Hartree): -457.770931
Internal energy at 298.15 K (Hartree): -457.763831
Enthalpy at 298.15 K (Hartree): -457.762887
Free energy at 298.15 K (Hartree): -457.80261
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1565.5872643161
Atomization energy at 298.15 K (kcal/mol): -1574.46400663
Atomization enthalpy at 298.15 K (kcal/mol): -1582.760930628
Atomization free energy at 298.15 K (kcal/mol): -1462.44109995