Molecule SMILES: OC(C=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.06034, 1.04522, 0.88811
Dipole moment mu (Debye): 4.8168
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1318.0062
Zero-point vibrational energy (Hartree): 0.133117
Internal energy at 0 K (Hartree): -458.9696
Internal energy at 298.15 K (Hartree): -458.960394
Enthalpy at 298.15 K (Hartree): -458.95945
Free energy at 298.15 K (Hartree): -459.004782
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1689.9112299231
Atomization energy at 298.15 K (kcal/mol): -1699.243543771
Atomization enthalpy at 298.15 K (kcal/mol): -1708.726459779
Atomization free energy at 298.15 K (kcal/mol): -1575.592267812