Molecule SMILES: C[NH2+]CC1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 3.76204, 1.07642, 0.85907
Dipole moment mu (Debye): 5.8903
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1312.6094
Zero-point vibrational energy (Hartree): 0.137347
Internal energy at 0 K (Hartree): -455.133193
Internal energy at 298.15 K (Hartree): -455.12501
Enthalpy at 298.15 K (Hartree): -455.124066
Free energy at 298.15 K (Hartree): -455.166305
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1631.6921999211
Atomization energy at 298.15 K (kcal/mol): -1641.665827967
Atomization enthalpy at 298.15 K (kcal/mol): -1651.1487439751
Atomization free energy at 298.15 K (kcal/mol): -1515.7141040141