Molecule SMILES: O=CC1(COC=N1)C#C
Rotational constants A, B, C (GHz): 2.18738, 1.68092, 1.23859
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1019.0152
Zero-point vibrational energy (Hartree): 0.099379
Internal energy at 0 K (Hartree): -436.661846
Internal energy at 298.15 K (Hartree): -436.653656
Enthalpy at 298.15 K (Hartree): -436.652712
Free energy at 298.15 K (Hartree): -436.695257
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1485.2071264701
Atomization energy at 298.15 K (kcal/mol): -1492.5113312301
Atomization enthalpy at 298.15 K (kcal/mol): -1500.215259223
Atomization free energy at 298.15 K (kcal/mol): -1389.781205331