Molecule SMILES: C[NH2+]CC1=C([O-])N=NO1
Rotational constants A, B, C (GHz): 3.55775, 0.7352, 0.62956
Dipole moment mu (Debye): 2.8436
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.1205
HOMO-LUMO gap (Hartree): 0.1227
Electronic spatial extent r2 (Bohr^2): 1737.0721
Zero-point vibrational energy (Hartree): 0.11943
Internal energy at 0 K (Hartree): -471.150773
Internal energy at 298.15 K (Hartree): -471.140323
Enthalpy at 298.15 K (Hartree): -471.139379
Free energy at 298.15 K (Hartree): -471.188628
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1494.1196367971
Atomization energy at 298.15 K (kcal/mol): -1501.7815216871
Atomization enthalpy at 298.15 K (kcal/mol): -1510.6714416901
Atomization free energy at 298.15 K (kcal/mol): -1387.4951900441