Molecule SMILES: CC1=NNC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 2.48091, 1.04413, 0.74167
Dipole moment mu (Debye): 1.2136
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1529.0224
Zero-point vibrational energy (Hartree): 0.143688
Internal energy at 0 K (Hartree): -435.27054
Internal energy at 298.15 K (Hartree): -435.259311
Enthalpy at 298.15 K (Hartree): -435.258367
Free energy at 298.15 K (Hartree): -435.307491
Heat capacity at 298.15 K (cal/mol K): 38.581
Atomization energy at 0 K (kcal/mol): -1705.607740049
Atomization energy at 298.15 K (kcal/mol): -1714.5585284251
Atomization enthalpy at 298.15 K (kcal/mol): -1724.634440438
Atomization free energy at 298.15 K (kcal/mol): -1585.30108706