Molecule SMILES: COCC(=N[O-])C1C[NH2+]1
Rotational constants A, B, C (GHz): 1.77875, 1.23783, 0.79166
Dipole moment mu (Debye): 4.3502
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1193
Electronic spatial extent r2 (Bohr^2): 1459.0676
Zero-point vibrational energy (Hartree): 0.15603
Internal energy at 0 K (Hartree): -456.246719
Internal energy at 298.15 K (Hartree): -456.236066
Enthalpy at 298.15 K (Hartree): -456.235122
Free energy at 298.15 K (Hartree): -456.2835
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -1702.588166741
Atomization energy at 298.15 K (kcal/mol): -1712.788953045
Atomization enthalpy at 298.15 K (kcal/mol): -1723.457861063
Atomization free energy at 298.15 K (kcal/mol): -1575.5414395831