Molecule SMILES: CNC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.08447, 1.7309, 1.17548
Dipole moment mu (Debye): 4.3985
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1102.7385
Zero-point vibrational energy (Hartree): 0.160744
Internal energy at 0 K (Hartree): -456.342332
Internal energy at 298.15 K (Hartree): -456.333626
Enthalpy at 298.15 K (Hartree): -456.332682
Free energy at 298.15 K (Hartree): -456.37556
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -1762.586184758
Atomization energy at 298.15 K (kcal/mol): -1774.0087310851
Atomization enthalpy at 298.15 K (kcal/mol): -1784.677639103
Atomization free energy at 298.15 K (kcal/mol): -1633.309918123