Molecule SMILES: COC=NC(C=O)C#C
Rotational constants A, B, C (GHz): 2.77882, 0.87481, 0.69974
Dipole moment mu (Debye): 5.2618
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1569.5139
Zero-point vibrational energy (Hartree): 0.11947
Internal energy at 0 K (Hartree): -437.839164
Internal energy at 298.15 K (Hartree): -437.828788
Enthalpy at 298.15 K (Hartree): -437.827844
Free energy at 298.15 K (Hartree): -437.876435
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1596.133147418
Atomization energy at 298.15 K (kcal/mol): -1603.842722992
Atomization enthalpy at 298.15 K (kcal/mol): -1612.7326429951
Atomization free energy at 298.15 K (kcal/mol): -1489.7584492471