Molecule SMILES: O=C1CCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.92207, 1.52357, 1.09873
Dipole moment mu (Debye): 4.3871
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1056.1898
Zero-point vibrational energy (Hartree): 0.111494
Internal energy at 0 K (Hartree): -457.770608
Internal energy at 298.15 K (Hartree): -457.762812
Enthalpy at 298.15 K (Hartree): -457.761868
Free energy at 298.15 K (Hartree): -457.803509
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1565.3845789091
Atomization energy at 298.15 K (kcal/mol): -1573.8245749591
Atomization enthalpy at 298.15 K (kcal/mol): -1582.121498957
Atomization free energy at 298.15 K (kcal/mol): -1463.005230541