Molecule SMILES: C1C(=O)CN=C1NC=O
Rotational constants A, B, C (GHz): 5.25083, 0.91411, 0.78614
Dipole moment mu (Debye): 4.2001
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1350.6021
Zero-point vibrational energy (Hartree): 0.11221
Internal energy at 0 K (Hartree): -453.997784
Internal energy at 298.15 K (Hartree): -453.98958
Enthalpy at 298.15 K (Hartree): -453.988636
Free energy at 298.15 K (Hartree): -454.031706
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1547.064453654
Atomization energy at 298.15 K (kcal/mol): -1555.247798523
Atomization enthalpy at 298.15 K (kcal/mol): -1563.544722521
Atomization free energy at 298.15 K (kcal/mol): -1444.965601809