Molecule SMILES: N=CN1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.02055, 1.79949, 1.46661
Dipole moment mu (Debye): 3.0313
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 967.9826
Zero-point vibrational energy (Hartree): 0.110202
Internal energy at 0 K (Hartree): -453.918552
Internal energy at 298.15 K (Hartree): -453.909939
Enthalpy at 298.15 K (Hartree): -453.908995
Free energy at 298.15 K (Hartree): -453.952155
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1497.345660566
Atomization energy at 298.15 K (kcal/mol): -1505.272354254
Atomization enthalpy at 298.15 K (kcal/mol): -1513.569278252
Atomization free energy at 298.15 K (kcal/mol): -1395.04663335