Molecule SMILES: CN=C1C(O)CN1C=O
Rotational constants A, B, C (GHz): 2.32969, 1.41339, 0.92246
Dipole moment mu (Debye): 2.0323
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1235.2938
Zero-point vibrational energy (Hartree): 0.134621
Internal energy at 0 K (Hartree): -455.149518
Internal energy at 298.15 K (Hartree): -455.140141
Enthalpy at 298.15 K (Hartree): -455.139196
Free energy at 298.15 K (Hartree): -455.184298
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1641.936284346
Atomization energy at 298.15 K (kcal/mol): -1651.160666646
Atomization enthalpy at 298.15 K (kcal/mol): -1660.6429551451
Atomization free energy at 298.15 K (kcal/mol): -1527.004873451