Molecule SMILES: C[NH2+]CC(=N[O-])C(C)O
Rotational constants A, B, C (GHz): 1.98566, 1.12883, 0.85449
Dipole moment mu (Debye): 9.5747
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.1261
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1455.5417
Zero-point vibrational energy (Hartree): 0.179201
Internal energy at 0 K (Hartree): -457.431629
Internal energy at 298.15 K (Hartree): -457.420358
Enthalpy at 298.15 K (Hartree): -457.419414
Free energy at 298.15 K (Hartree): -457.468945
Heat capacity at 298.15 K (cal/mol K): 39.549
Atomization energy at 0 K (kcal/mol): -1818.278236017
Atomization energy at 298.15 K (kcal/mol): -1829.8683272471
Atomization enthalpy at 298.15 K (kcal/mol): -1841.7232272751
Atomization free energy at 298.15 K (kcal/mol): -1678.1962644021