Molecule SMILES: CN=COC(C=O)C#C
Rotational constants A, B, C (GHz): 2.73525, 0.85296, 0.67886
Dipole moment mu (Debye): 1.5192
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1622.5012
Zero-point vibrational energy (Hartree): 0.119012
Internal energy at 0 K (Hartree): -437.836
Internal energy at 298.15 K (Hartree): -437.825739
Enthalpy at 298.15 K (Hartree): -437.824795
Free energy at 298.15 K (Hartree): -437.873262
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1594.1477089421
Atomization energy at 298.15 K (kcal/mol): -1601.929448051
Atomization enthalpy at 298.15 K (kcal/mol): -1610.819368054
Atomization free energy at 298.15 K (kcal/mol): -1487.76736319