Molecule SMILES: N=CN1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.19991, 1.58308, 1.03692
Dipole moment mu (Debye): 5.2938
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1122.4773
Zero-point vibrational energy (Hartree): 0.111304
Internal energy at 0 K (Hartree): -453.966524
Internal energy at 298.15 K (Hartree): -453.957975
Enthalpy at 298.15 K (Hartree): -453.957031
Free energy at 298.15 K (Hartree): -454.000626
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1527.448522314
Atomization energy at 298.15 K (kcal/mol): -1535.415376578
Atomization enthalpy at 298.15 K (kcal/mol): -1543.712300576
Atomization free energy at 298.15 K (kcal/mol): -1425.462622089