Molecule SMILES: N=C1C2NCC2N1C=O
Rotational constants A, B, C (GHz): 3.03163, 1.45812, 1.10493
Dipole moment mu (Debye): 5.4813
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1076.1631
Zero-point vibrational energy (Hartree): 0.125668
Internal energy at 0 K (Hartree): -434.04569
Internal energy at 298.15 K (Hartree): -434.03799
Enthalpy at 298.15 K (Hartree): -434.037046
Free energy at 298.15 K (Hartree): -434.078296
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1564.854961313
Atomization energy at 298.15 K (kcal/mol): -1574.243123462
Atomization enthalpy at 298.15 K (kcal/mol): -1583.133043465
Atomization free energy at 298.15 K (kcal/mol): -1455.192743491