Molecule SMILES: c1[nH]c(=O)n(n1)CC=O
Rotational constants A, B, C (GHz): 3.43861, 1.12462, 0.8934
Dipole moment mu (Debye): 4.4741
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1214.8145
Zero-point vibrational energy (Hartree): 0.101168
Internal energy at 0 K (Hartree): -470.048259
Internal energy at 298.15 K (Hartree): -470.040215
Enthalpy at 298.15 K (Hartree): -470.039271
Free energy at 298.15 K (Hartree): -470.082244
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1430.133799085
Atomization energy at 298.15 K (kcal/mol): -1437.528365141
Atomization enthalpy at 298.15 K (kcal/mol): -1445.232293134
Atomization free energy at 298.15 K (kcal/mol): -1334.451854274