Molecule SMILES: C1C(=C(C(=O)N1)N)C=O
Rotational constants A, B, C (GHz): 3.27542, 1.25029, 0.91001
Dipole moment mu (Debye): 1.5516
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1186.1353
Zero-point vibrational energy (Hartree): 0.113282
Internal energy at 0 K (Hartree): -454.017798
Internal energy at 298.15 K (Hartree): -454.009184
Enthalpy at 298.15 K (Hartree): -454.00824
Free energy at 298.15 K (Hartree): -454.051311
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1559.62341878
Atomization energy at 298.15 K (kcal/mol): -1567.549484959
Atomization enthalpy at 298.15 K (kcal/mol): -1575.846408957
Atomization free energy at 298.15 K (kcal/mol): -1457.267915754