Molecule SMILES: C(C=O)n1c(=O)onn1
Rotational constants A, B, C (GHz): 3.54164, 1.11413, 0.89529
Dipole moment mu (Debye): 1.0885
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1183.8632
Zero-point vibrational energy (Hartree): 0.075538
Internal energy at 0 K (Hartree): -505.920205
Internal energy at 298.15 K (Hartree): -505.912402
Enthalpy at 298.15 K (Hartree): -505.911458
Free energy at 298.15 K (Hartree): -505.95427
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1213.44552875
Atomization energy at 298.15 K (kcal/mol): -1219.213591478
Atomization enthalpy at 298.15 K (kcal/mol): -1225.731527461
Atomization free energy at 298.15 K (kcal/mol): -1130.928722759