Molecule SMILES: CC(OC(=N)C=O)C#C
Rotational constants A, B, C (GHz): 3.64979, 0.8571, 0.75619
Dipole moment mu (Debye): 2.0451
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1473.889
Zero-point vibrational energy (Hartree): 0.12067
Internal energy at 0 K (Hartree): -437.859622
Internal energy at 298.15 K (Hartree): -437.849997
Enthalpy at 298.15 K (Hartree): -437.849053
Free energy at 298.15 K (Hartree): -437.894737
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1608.97072654
Atomization energy at 298.15 K (kcal/mol): -1617.151561373
Atomization enthalpy at 298.15 K (kcal/mol): -1626.041481376
Atomization free energy at 298.15 K (kcal/mol): -1501.243118965