Molecule SMILES: CCC#CC(O)C(N)=O
Rotational constants A, B, C (GHz): 2.87881, 0.78321, 0.68268
Dipole moment mu (Debye): 4.4783
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1691.9245
Zero-point vibrational energy (Hartree): 0.145473
Internal energy at 0 K (Hartree): -439.094334
Internal energy at 298.15 K (Hartree): -439.083897
Enthalpy at 298.15 K (Hartree): -439.082952
Free energy at 298.15 K (Hartree): -439.131921
Heat capacity at 298.15 K (cal/mol K): 36.608
Atomization energy at 0 K (kcal/mol): -1755.9119990341
Atomization energy at 298.15 K (kcal/mol): -1765.360402047
Atomization enthalpy at 298.15 K (kcal/mol): -1775.435686551
Atomization free energy at 298.15 K (kcal/mol): -1636.364631935