Molecule SMILES: NC=[NH+]C1=NOC=C1[O-]
Rotational constants A, B, C (GHz): 3.63054, 1.11158, 0.85102
Dipole moment mu (Debye): 9.4352
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.1562
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.0901
Electronic spatial extent r2 (Bohr^2): 1255.7317
Zero-point vibrational energy (Hartree): 0.100077
Internal energy at 0 K (Hartree): -469.951243
Internal energy at 298.15 K (Hartree): -469.943023
Enthalpy at 298.15 K (Hartree): -469.942079
Free energy at 298.15 K (Hartree): -469.984579
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1369.255385941
Atomization energy at 298.15 K (kcal/mol): -1376.539510413
Atomization enthalpy at 298.15 K (kcal/mol): -1384.243438406
Atomization free energy at 298.15 K (kcal/mol): -1273.166187789