Molecule SMILES: c1n[nH]c(=O)n1CC=O
Rotational constants A, B, C (GHz): 3.41562, 1.11283, 0.88881
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1218.455
Zero-point vibrational energy (Hartree): 0.101224
Internal energy at 0 K (Hartree): -470.04594
Internal energy at 298.15 K (Hartree): -470.037865
Enthalpy at 298.15 K (Hartree): -470.03692
Free energy at 298.15 K (Hartree): -470.079961
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1428.678605714
Atomization energy at 298.15 K (kcal/mol): -1436.053718991
Atomization enthalpy at 298.15 K (kcal/mol): -1443.757019475
Atomization free energy at 298.15 K (kcal/mol): -1333.0192512271