Molecule SMILES: CC([NH3+])(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.71898, 1.80287, 1.51907
Dipole moment mu (Debye): 4.9407
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 898.8324
Zero-point vibrational energy (Hartree): 0.116895
Internal energy at 0 K (Hartree): -399.796268
Internal energy at 298.15 K (Hartree): -399.787654
Enthalpy at 298.15 K (Hartree): -399.786709
Free energy at 298.15 K (Hartree): -399.829214
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1473.0635723021
Atomization energy at 298.15 K (kcal/mol): -1480.9896384811
Atomization enthalpy at 298.15 K (kcal/mol): -1489.286562479
Atomization free energy at 298.15 K (kcal/mol): -1373.1020161111