Molecule SMILES: C[NH2+]CC1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 3.6852, 1.07885, 0.857
Dipole moment mu (Debye): 3.4151
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1335.147
Zero-point vibrational energy (Hartree): 0.148934
Internal energy at 0 K (Hartree): -439.104808
Internal energy at 298.15 K (Hartree): -439.096401
Enthalpy at 298.15 K (Hartree): -439.095457
Free energy at 298.15 K (Hartree): -439.138036
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1762.4845283001
Atomization energy at 298.15 K (kcal/mol): -1773.2067745831
Atomization enthalpy at 298.15 K (kcal/mol): -1783.2826865961
Atomization free energy at 298.15 K (kcal/mol): -1640.2018494701