Molecule SMILES: NC(C[NH3+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 4.17364, 0.60599, 0.55549
Dipole moment mu (Debye): 5.2904
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1931.9436
Zero-point vibrational energy (Hartree): 0.135586
Internal energy at 0 K (Hartree): -455.126326
Internal energy at 298.15 K (Hartree): -455.116168
Enthalpy at 298.15 K (Hartree): -455.115224
Free energy at 298.15 K (Hartree): -455.163263
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -1627.3830956181
Atomization energy at 298.15 K (kcal/mol): -1636.1173933891
Atomization enthalpy at 298.15 K (kcal/mol): -1645.6003093971
Atomization free energy at 298.15 K (kcal/mol): -1513.805221636