Molecule SMILES: [NH3+]CCC1=N[N-]C(=N)O1
Rotational constants A, B, C (GHz): 4.86161, 0.96429, 0.82815
Dipole moment mu (Debye): 8.9156
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1360.6877
Zero-point vibrational energy (Hartree): 0.137881
Internal energy at 0 K (Hartree): -451.305724
Internal energy at 298.15 K (Hartree): -451.297445
Enthalpy at 298.15 K (Hartree): -451.296501
Free energy at 298.15 K (Hartree): -451.338917
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1579.081845361
Atomization energy at 298.15 K (kcal/mol): -1588.994605034
Atomization enthalpy at 298.15 K (kcal/mol): -1598.477521042
Atomization free energy at 298.15 K (kcal/mol): -1462.7943875171