Molecule SMILES: CNC(=[NH2+])C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.00346, 0.85841, 0.81887
Dipole moment mu (Debye): 0.1318
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1570.9575
Zero-point vibrational energy (Hartree): 0.155608
Internal energy at 0 K (Hartree): -456.400055
Internal energy at 298.15 K (Hartree): -456.388079
Enthalpy at 298.15 K (Hartree): -456.387135
Free energy at 298.15 K (Hartree): -456.440471
Heat capacity at 298.15 K (cal/mol K): 39.01
Atomization energy at 0 K (kcal/mol): -1798.8078867651
Atomization energy at 298.15 K (kcal/mol): -1808.1784786621
Atomization enthalpy at 298.15 K (kcal/mol): -1818.84738668
Atomization free energy at 298.15 K (kcal/mol): -1674.0421548221