Molecule SMILES: CN=COC(=O)C#C
Rotational constants A, B, C (GHz): 7.11869, 0.93824, 0.83325
Dipole moment mu (Debye): 0.3638
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1306.2511
Zero-point vibrational energy (Hartree): 0.092249
Internal energy at 0 K (Hartree): -398.583388
Internal energy at 298.15 K (Hartree): -398.574914
Enthalpy at 298.15 K (Hartree): -398.57397
Free energy at 298.15 K (Hartree): -398.616972
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1339.822076296
Atomization energy at 298.15 K (kcal/mol): -1346.058888247
Atomization enthalpy at 298.15 K (kcal/mol): -1353.170447744
Atomization free energy at 298.15 K (kcal/mol): -1253.631832619