Molecule SMILES: O=C1OCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.22868, 1.22235, 1.04459
Dipole moment mu (Debye): 5.0021
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1102.2581
Zero-point vibrational energy (Hartree): 0.113081
Internal energy at 0 K (Hartree): -457.778506
Internal energy at 298.15 K (Hartree): -457.771211
Enthalpy at 298.15 K (Hartree): -457.770267
Free energy at 298.15 K (Hartree): -457.81052
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1570.3406449911
Atomization energy at 298.15 K (kcal/mol): -1579.09502305
Atomization enthalpy at 298.15 K (kcal/mol): -1587.391947048
Atomization free energy at 298.15 K (kcal/mol): -1467.4046961401