Molecule SMILES: NC1=C(N=NO1)C1CO1
Rotational constants A, B, C (GHz): 3.3191, 1.41476, 1.05931
Dipole moment mu (Debye): 3.7881
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1061.1676
Zero-point vibrational energy (Hartree): 0.100676
Internal energy at 0 K (Hartree): -469.960938
Internal energy at 298.15 K (Hartree): -469.953269
Enthalpy at 298.15 K (Hartree): -469.952325
Free energy at 298.15 K (Hartree): -469.99331
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1375.339085696
Atomization energy at 298.15 K (kcal/mol): -1382.968967627
Atomization enthalpy at 298.15 K (kcal/mol): -1390.67289562
Atomization free energy at 298.15 K (kcal/mol): -1278.644968868