Molecule SMILES: CC(=N)OCC(O)C#C
Rotational constants A, B, C (GHz): 2.8574, 0.88129, 0.73507
Dipole moment mu (Debye): 2.152
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1553.4495
Zero-point vibrational energy (Hartree): 0.144076
Internal energy at 0 K (Hartree): -439.051779
Internal energy at 298.15 K (Hartree): -439.041265
Enthalpy at 298.15 K (Hartree): -439.040321
Free energy at 298.15 K (Hartree): -439.088523
Heat capacity at 298.15 K (cal/mol K): 36.692
Atomization energy at 0 K (kcal/mol): -1729.2083535391
Atomization energy at 298.15 K (kcal/mol): -1738.608438359
Atomization enthalpy at 298.15 K (kcal/mol): -1748.684350372
Atomization free energy at 298.15 K (kcal/mol): -1609.131996353