Molecule SMILES: C[NH2+]C(C#CC)C([O-])=O
Rotational constants A, B, C (GHz): 2.13955, 1.02071, 0.78869
Dipole moment mu (Debye): 5.129
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1517.9521
Zero-point vibrational energy (Hartree): 0.14553
Internal energy at 0 K (Hartree): -439.085864
Internal energy at 298.15 K (Hartree): -439.075377
Enthalpy at 298.15 K (Hartree): -439.074432
Free energy at 298.15 K (Hartree): -439.123817
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -1750.5969978041
Atomization energy at 298.15 K (kcal/mol): -1760.0140253671
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0893098711
Atomization free energy at 298.15 K (kcal/mol): -1631.2792989991