Molecule SMILES: CC([NH3+])C1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 3.61916, 1.06557, 0.95485
Dipole moment mu (Debye): 4.7743
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1267.8706
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -451.320519
Internal energy at 298.15 K (Hartree): -451.311806
Enthalpy at 298.15 K (Hartree): -451.310862
Free energy at 298.15 K (Hartree): -451.354155
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1588.365841016
Atomization energy at 298.15 K (kcal/mol): -1598.006261783
Atomization enthalpy at 298.15 K (kcal/mol): -1607.4891777911
Atomization free energy at 298.15 K (kcal/mol): -1472.3563696591