Molecule SMILES: N=C1C2NC2CN1C=O
Rotational constants A, B, C (GHz): 3.28725, 1.46252, 1.10963
Dipole moment mu (Debye): 5.5963
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1058.7586
Zero-point vibrational energy (Hartree): 0.126907
Internal energy at 0 K (Hartree): -434.077664
Internal energy at 298.15 K (Hartree): -434.070272
Enthalpy at 298.15 K (Hartree): -434.069328
Free energy at 298.15 K (Hartree): -434.109727
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1584.918934079
Atomization energy at 298.15 K (kcal/mol): -1594.500369
Atomization enthalpy at 298.15 K (kcal/mol): -1603.390289003
Atomization free energy at 298.15 K (kcal/mol): -1474.91597887