Molecule SMILES: O=C1C2CCC(O2)C1=O
Rotational constants A, B, C (GHz): 2.49641, 1.89947, 1.42545
Dipole moment mu (Debye): 4.0985
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1381
Electronic spatial extent r2 (Bohr^2): 921.3737
Zero-point vibrational energy (Hartree): 0.113943
Internal energy at 0 K (Hartree): -457.789817
Internal energy at 298.15 K (Hartree): -457.782872
Enthalpy at 298.15 K (Hartree): -457.781928
Free energy at 298.15 K (Hartree): -457.821392
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1577.4383992901
Atomization energy at 298.15 K (kcal/mol): -1586.412405499
Atomization enthalpy at 298.15 K (kcal/mol): -1594.709329497
Atomization free energy at 298.15 K (kcal/mol): -1474.226973988