Molecule SMILES: NC(C[NH3+])(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.02137, 1.57238, 1.14042
Dipole moment mu (Debye): 5.648
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1121.6647
Zero-point vibrational energy (Hartree): 0.135217
Internal energy at 0 K (Hartree): -455.129829
Internal energy at 298.15 K (Hartree): -455.120408
Enthalpy at 298.15 K (Hartree): -455.119464
Free energy at 298.15 K (Hartree): -455.163936
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1629.581259645
Atomization energy at 298.15 K (kcal/mol): -1638.7780315491
Atomization enthalpy at 298.15 K (kcal/mol): -1648.260947557
Atomization free energy at 298.15 K (kcal/mol): -1514.227535193