Molecule SMILES: CC(O)(CC#C)C(N)=O
Rotational constants A, B, C (GHz): 3.05696, 1.06803, 1.00682
Dipole moment mu (Debye): 2.7346
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1248.556
Zero-point vibrational energy (Hartree): 0.143956
Internal energy at 0 K (Hartree): -439.09422
Internal energy at 298.15 K (Hartree): -439.083814
Enthalpy at 298.15 K (Hartree): -439.08287
Free energy at 298.15 K (Hartree): -439.129753
Heat capacity at 298.15 K (cal/mol K): 38.276
Atomization energy at 0 K (kcal/mol): -1755.8404630081
Atomization energy at 298.15 K (kcal/mol): -1765.3083188001
Atomization enthalpy at 298.15 K (kcal/mol): -1775.384230813
Atomization free energy at 298.15 K (kcal/mol): -1635.004192423