Molecule SMILES: OC(C=O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.86032, 0.89534, 0.81263
Dipole moment mu (Debye): 3.6417
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1381.9605
Zero-point vibrational energy (Hartree): 0.133309
Internal energy at 0 K (Hartree): -458.96243
Internal energy at 298.15 K (Hartree): -458.953342
Enthalpy at 298.15 K (Hartree): -458.952398
Free energy at 298.15 K (Hartree): -458.997121
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1685.4119903931
Atomization energy at 298.15 K (kcal/mol): -1694.818350303
Atomization enthalpy at 298.15 K (kcal/mol): -1704.301266311
Atomization free energy at 298.15 K (kcal/mol): -1570.784921363