Molecule SMILES: CC(N)C(=O)OCC#C
Rotational constants A, B, C (GHz): 3.85782, 0.78366, 0.69781
Dipole moment mu (Debye): 1.3756
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1614.9597
Zero-point vibrational energy (Hartree): 0.144615
Internal energy at 0 K (Hartree): -439.075255
Internal energy at 298.15 K (Hartree): -439.064729
Enthalpy at 298.15 K (Hartree): -439.063784
Free energy at 298.15 K (Hartree): -439.112486
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1743.9397548231
Atomization energy at 298.15 K (kcal/mol): -1753.332309535
Atomization enthalpy at 298.15 K (kcal/mol): -1763.407594039
Atomization free energy at 298.15 K (kcal/mol): -1624.16899452