Molecule SMILES: CN(C)C(=O)OCC#C
Rotational constants A, B, C (GHz): 3.85748, 0.8493, 0.70525
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1573.7469
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -439.08355
Internal energy at 298.15 K (Hartree): -439.072825
Enthalpy at 298.15 K (Hartree): -439.07188
Free energy at 298.15 K (Hartree): -439.121245
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -1749.144941978
Atomization energy at 298.15 K (kcal/mol): -1758.412622399
Atomization enthalpy at 298.15 K (kcal/mol): -1768.4879069031
Atomization free energy at 298.15 K (kcal/mol): -1629.665345851