Molecule SMILES: [O-]C(=O)C[NH2+]CC#C
Rotational constants A, B, C (GHz): 6.01752, 0.91823, 0.86536
Dipole moment mu (Debye): 4.9146
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1276.1686
Zero-point vibrational energy (Hartree): 0.117704
Internal energy at 0 K (Hartree): -399.786082
Internal energy at 298.15 K (Hartree): -399.777665
Enthalpy at 298.15 K (Hartree): -399.77672
Free energy at 298.15 K (Hartree): -399.819984
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1466.6717656281
Atomization energy at 298.15 K (kcal/mol): -1474.72145108
Atomization enthalpy at 298.15 K (kcal/mol): -1483.018375078
Atomization free energy at 298.15 K (kcal/mol): -1367.310108041