Molecule SMILES: CC(C)([NH3+])C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 3.19392, 1.21434, 1.08502
Dipole moment mu (Debye): 5.7266
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1183.3683
Zero-point vibrational energy (Hartree): 0.160452
Internal energy at 0 K (Hartree): -415.391544
Internal energy at 298.15 K (Hartree): -415.382664
Enthalpy at 298.15 K (Hartree): -415.38172
Free energy at 298.15 K (Hartree): -415.424977
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -1769.2679005901
Atomization energy at 298.15 K (kcal/mol): -1780.5812603511
Atomization enthalpy at 298.15 K (kcal/mol): -1791.250168369
Atomization free energy at 298.15 K (kcal/mol): -1640.0161068061