Molecule SMILES: OC1CCC2=C1C=CO2
Rotational constants A, B, C (GHz): 2.99404, 1.56531, 1.12174
Dipole moment mu (Debye): 1.0935
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1064.3254
Zero-point vibrational energy (Hartree): 0.138447
Internal energy at 0 K (Hartree): -421.856345
Internal energy at 298.15 K (Hartree): -421.848963
Enthalpy at 298.15 K (Hartree): -421.848019
Free energy at 298.15 K (Hartree): -421.888402
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1755.518550891
Atomization energy at 298.15 K (kcal/mol): -1765.9960686641
Atomization enthalpy at 298.15 K (kcal/mol): -1775.478984672
Atomization free energy at 298.15 K (kcal/mol): -1639.494646827