Molecule SMILES: C[NH2+]CC1=NOC=C1[O-]
Rotational constants A, B, C (GHz): 3.5605, 1.09489, 0.86452
Dipole moment mu (Debye): 3.6389
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1308.4052
Zero-point vibrational energy (Hartree): 0.137155
Internal energy at 0 K (Hartree): -455.124042
Internal energy at 298.15 K (Hartree): -455.115775
Enthalpy at 298.15 K (Hartree): -455.114831
Free energy at 298.15 K (Hartree): -455.157243
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1625.949865062
Atomization energy at 298.15 K (kcal/mol): -1635.870782352
Atomization enthalpy at 298.15 K (kcal/mol): -1645.35369836
Atomization free energy at 298.15 K (kcal/mol): -1510.027617456