Molecule SMILES: CC(NC=O)C#CCO
Rotational constants A, B, C (GHz): 3.36536, 0.63598, 0.56703
Dipole moment mu (Debye): 2.526
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1921.5172
Zero-point vibrational energy (Hartree): 0.14532
Internal energy at 0 K (Hartree): -439.074573
Internal energy at 298.15 K (Hartree): -439.06385
Enthalpy at 298.15 K (Hartree): -439.062906
Free energy at 298.15 K (Hartree): -439.113173
Heat capacity at 298.15 K (cal/mol K): 36.14
Atomization energy at 0 K (kcal/mol): -1743.511793685
Atomization energy at 298.15 K (kcal/mol): -1752.780729124
Atomization enthalpy at 298.15 K (kcal/mol): -1762.856641137
Atomization free energy at 298.15 K (kcal/mol): -1624.600093203