Molecule SMILES: COC(=O)C(N)C#CC
Rotational constants A, B, C (GHz): 2.21897, 1.00882, 0.74988
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1554.7952
Zero-point vibrational energy (Hartree): 0.144611
Internal energy at 0 K (Hartree): -439.082159
Internal energy at 298.15 K (Hartree): -439.070896
Enthalpy at 298.15 K (Hartree): -439.069951
Free energy at 298.15 K (Hartree): -439.122131
Heat capacity at 298.15 K (cal/mol K): 36.711
Atomization energy at 0 K (kcal/mol): -1748.272076959
Atomization energy at 298.15 K (kcal/mol): -1757.202157538
Atomization enthalpy at 298.15 K (kcal/mol): -1767.277442042
Atomization free energy at 298.15 K (kcal/mol): -1630.221318825