Molecule SMILES: CCNC(=O)OCC#C
Rotational constants A, B, C (GHz): 5.1548, 0.65384, 0.61359
Dipole moment mu (Debye): 2.2392
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1826.8986
Zero-point vibrational energy (Hartree): 0.144893
Internal energy at 0 K (Hartree): -439.092607
Internal energy at 298.15 K (Hartree): -439.082114
Enthalpy at 298.15 K (Hartree): -439.08117
Free energy at 298.15 K (Hartree): -439.130769
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1754.828290991
Atomization energy at 298.15 K (kcal/mol): -1764.2415535
Atomization enthalpy at 298.15 K (kcal/mol): -1774.317465513
Atomization free energy at 298.15 K (kcal/mol): -1635.641741567