Molecule SMILES: CNC(=O)OC(C)C#C
Rotational constants A, B, C (GHz): 3.68281, 0.83819, 0.75336
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1551.0314
Zero-point vibrational energy (Hartree): 0.144457
Internal energy at 0 K (Hartree): -439.09552
Internal energy at 298.15 K (Hartree): -439.084896
Enthalpy at 298.15 K (Hartree): -439.083952
Free energy at 298.15 K (Hartree): -439.132553
Heat capacity at 298.15 K (cal/mol K): 36.529
Atomization energy at 0 K (kcal/mol): -1756.6562247081
Atomization energy at 298.15 K (kcal/mol): -1765.987283538
Atomization enthalpy at 298.15 K (kcal/mol): -1776.063195551
Atomization free energy at 298.15 K (kcal/mol): -1636.761217623