Molecule SMILES: CC(C(O)C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.83201, 1.14403, 0.846
Dipole moment mu (Debye): 3.5362
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1318.8978
Zero-point vibrational energy (Hartree): 0.144927
Internal energy at 0 K (Hartree): -439.083329
Internal energy at 298.15 K (Hartree): -439.073128
Enthalpy at 298.15 K (Hartree): -439.072184
Free energy at 298.15 K (Hartree): -439.119088
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -1749.0062624891
Atomization energy at 298.15 K (kcal/mol): -1758.602757626
Atomization enthalpy at 298.15 K (kcal/mol): -1768.678669639
Atomization free energy at 298.15 K (kcal/mol): -1628.311808938