Molecule SMILES: [O-]C(=O)CC[NH2+]CC#C
Rotational constants A, B, C (GHz): 4.01664, 0.7081, 0.63004
Dipole moment mu (Debye): 5.9763
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1708.7648
Zero-point vibrational energy (Hartree): 0.146513
Internal energy at 0 K (Hartree): -439.078256
Internal energy at 298.15 K (Hartree): -439.068706
Enthalpy at 298.15 K (Hartree): -439.067762
Free energy at 298.15 K (Hartree): -439.113801
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1745.8229093321
Atomization energy at 298.15 K (kcal/mol): -1755.827912828
Atomization enthalpy at 298.15 K (kcal/mol): -1765.903824841
Atomization free energy at 298.15 K (kcal/mol): -1624.994168855