Molecule SMILES: COC(=O)C(C)(N)C#C
Rotational constants A, B, C (GHz): 2.25941, 1.27691, 1.12012
Dipole moment mu (Debye): 2.191
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1214.8525
Zero-point vibrational energy (Hartree): 0.144158
Internal energy at 0 K (Hartree): -439.073196
Internal energy at 298.15 K (Hartree): -439.062608
Enthalpy at 298.15 K (Hartree): -439.061664
Free energy at 298.15 K (Hartree): -439.10892
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -1742.6477137921
Atomization energy at 298.15 K (kcal/mol): -1752.001362946
Atomization enthalpy at 298.15 K (kcal/mol): -1762.077274959
Atomization free energy at 298.15 K (kcal/mol): -1621.9312974261