Molecule SMILES: ON=C1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.3103, 0.99564, 0.89806
Dipole moment mu (Debye): 1.8526
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1297.5272
Zero-point vibrational energy (Hartree): 0.146994
Internal energy at 0 K (Hartree): -439.039843
Internal energy at 298.15 K (Hartree): -439.031517
Enthalpy at 298.15 K (Hartree): -439.030572
Free energy at 298.15 K (Hartree): -439.073134
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1721.7184061151
Atomization energy at 298.15 K (kcal/mol): -1732.491480627
Atomization enthalpy at 298.15 K (kcal/mol): -1742.566765131
Atomization free energy at 298.15 K (kcal/mol): -1599.475260352