Molecule SMILES: CC(NC=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.00524, 0.90912, 0.84573
Dipole moment mu (Debye): 3.5385
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1412.6418
Zero-point vibrational energy (Hartree): 0.144739
Internal energy at 0 K (Hartree): -439.073694
Internal energy at 298.15 K (Hartree): -439.063386
Enthalpy at 298.15 K (Hartree): -439.062441
Free energy at 298.15 K (Hartree): -439.109939
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1742.960213274
Atomization energy at 298.15 K (kcal/mol): -1752.489564948
Atomization enthalpy at 298.15 K (kcal/mol): -1762.564849452
Atomization free energy at 298.15 K (kcal/mol): -1622.570729097