Molecule SMILES: CC(OC(N)=O)C#C
Rotational constants A, B, C (GHz): 3.97666, 1.24363, 1.08452
Dipole moment mu (Debye): 2.0976
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1096.0986
Zero-point vibrational energy (Hartree): 0.116414
Internal energy at 0 K (Hartree): -399.811488
Internal energy at 298.15 K (Hartree): -399.802543
Enthalpy at 298.15 K (Hartree): -399.801599
Free energy at 298.15 K (Hartree): -399.845578
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1482.614259282
Atomization energy at 298.15 K (kcal/mol): -1490.332619982
Atomization enthalpy at 298.15 K (kcal/mol): -1498.630171489
Atomization free energy at 298.15 K (kcal/mol): -1383.370573387