Molecule SMILES: COC=NCC(=O)C#C
Rotational constants A, B, C (GHz): 5.88736, 0.67841, 0.62748
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1723.1339
Zero-point vibrational energy (Hartree): 0.11986
Internal energy at 0 K (Hartree): -437.846902
Internal energy at 298.15 K (Hartree): -437.836642
Enthalpy at 298.15 K (Hartree): -437.835697
Free energy at 298.15 K (Hartree): -437.88392
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1600.98881206
Atomization energy at 298.15 K (kcal/mol): -1608.7711786781
Atomization enthalpy at 298.15 K (kcal/mol): -1617.660471172
Atomization free energy at 298.15 K (kcal/mol): -1494.455354112