Molecule SMILES: CNC(=[NH2+])CCC([O-])=O
Rotational constants A, B, C (GHz): 4.4831, 0.78357, 0.69755
Dipole moment mu (Debye): 8.8928
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1598.4464
Zero-point vibrational energy (Hartree): 0.158752
Internal energy at 0 K (Hartree): -456.399823
Internal energy at 298.15 K (Hartree): -456.389867
Enthalpy at 298.15 K (Hartree): -456.388923
Free energy at 298.15 K (Hartree): -456.435793
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1798.6623046771
Atomization energy at 298.15 K (kcal/mol): -1809.3004647541
Atomization enthalpy at 298.15 K (kcal/mol): -1819.969372772
Atomization free energy at 298.15 K (kcal/mol): -1671.10666772