Molecule SMILES: CC#CC(O)CC(N)=O
Rotational constants A, B, C (GHz): 3.89256, 0.69559, 0.60561
Dipole moment mu (Debye): 4.1982
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1802.8922
Zero-point vibrational energy (Hartree): 0.145184
Internal energy at 0 K (Hartree): -439.09557
Internal energy at 298.15 K (Hartree): -439.084867
Enthalpy at 298.15 K (Hartree): -439.083923
Free energy at 298.15 K (Hartree): -439.133257
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1756.6876001581
Atomization energy at 298.15 K (kcal/mol): -1765.969085777
Atomization enthalpy at 298.15 K (kcal/mol): -1776.0449977901
Atomization free energy at 298.15 K (kcal/mol): -1637.2029839591