Molecule SMILES: COCC(NC=O)C#C
Rotational constants A, B, C (GHz): 2.05951, 1.09067, 0.7971
Dipole moment mu (Debye): 3.7275
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1461.913
Zero-point vibrational energy (Hartree): 0.144713
Internal energy at 0 K (Hartree): -439.058884
Internal energy at 298.15 K (Hartree): -439.048517
Enthalpy at 298.15 K (Hartree): -439.047573
Free energy at 298.15 K (Hartree): -439.095649
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -1733.666804984
Atomization energy at 298.15 K (kcal/mol): -1743.159133627
Atomization enthalpy at 298.15 K (kcal/mol): -1753.23504564
Atomization free energy at 298.15 K (kcal/mol): -1613.603625487