Molecule SMILES: CC(=N[O-])C1(O)C[NH2+]C1
Rotational constants A, B, C (GHz): 2.36503, 1.42145, 1.0351
Dipole moment mu (Debye): 4.2104
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1188.7371
Zero-point vibrational energy (Hartree): 0.158219
Internal energy at 0 K (Hartree): -456.257602
Internal energy at 298.15 K (Hartree): -456.248203
Enthalpy at 298.15 K (Hartree): -456.247259
Free energy at 298.15 K (Hartree): -456.292488
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1709.4173471881
Atomization energy at 298.15 K (kcal/mol): -1720.405029778
Atomization enthalpy at 298.15 K (kcal/mol): -1731.073937796
Atomization free energy at 298.15 K (kcal/mol): -1581.181490475