Molecule SMILES: NC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.24449, 1.92976, 1.32688
Dipole moment mu (Debye): 6.2519
Isotropic polarizability alpha (Bohr^3): 58.03
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 822.0447
Zero-point vibrational energy (Hartree): 0.071642
Internal energy at 0 K (Hartree): -430.704396
Internal energy at 298.15 K (Hartree): -430.697649
Enthalpy at 298.15 K (Hartree): -430.696705
Free energy at 298.15 K (Hartree): -430.735289
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1118.54734268
Atomization energy at 298.15 K (kcal/mol): -1124.089502168
Atomization enthalpy at 298.15 K (kcal/mol): -1130.015069655
Atomization free energy at 298.15 K (kcal/mol): -1043.423220218