Molecule SMILES: [O-]C(=O)C1(C[NH2+]C1)C#C
Rotational constants A, B, C (GHz): 2.15226, 1.78182, 1.1414
Dipole moment mu (Debye): 5.5293
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1061.6636
Zero-point vibrational energy (Hartree): 0.124214
Internal energy at 0 K (Hartree): -437.85594
Internal energy at 298.15 K (Hartree): -437.847746
Enthalpy at 298.15 K (Hartree): -437.846802
Free energy at 298.15 K (Hartree): -437.888685
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1606.660238402
Atomization energy at 298.15 K (kcal/mol): -1615.739038614
Atomization enthalpy at 298.15 K (kcal/mol): -1624.628958617
Atomization free energy at 298.15 K (kcal/mol): -1497.4454344971