Molecule SMILES: C[NH2+]CC1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 5.00762, 0.9353, 0.84979
Dipole moment mu (Debye): 12.9936
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.1589
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1357.6845
Zero-point vibrational energy (Hartree): 0.136875
Internal energy at 0 K (Hartree): -451.255041
Internal energy at 298.15 K (Hartree): -451.246704
Enthalpy at 298.15 K (Hartree): -451.24576
Free energy at 298.15 K (Hartree): -451.288907
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1547.277806714
Atomization energy at 298.15 K (kcal/mol): -1557.1541708651
Atomization enthalpy at 298.15 K (kcal/mol): -1566.6370868731
Atomization free energy at 298.15 K (kcal/mol): -1431.412662427