Molecule SMILES: CC1(COC=NC1)C#C
Rotational constants A, B, C (GHz): 2.31362, 1.54155, 1.39771
Dipole moment mu (Debye): 2.1377
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1046.1221
Zero-point vibrational energy (Hartree): 0.147382
Internal energy at 0 K (Hartree): -401.928044
Internal energy at 298.15 K (Hartree): -401.919414
Enthalpy at 298.15 K (Hartree): -401.91847
Free energy at 298.15 K (Hartree): -401.960948
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1788.2393801871
Atomization energy at 298.15 K (kcal/mol): -1798.822319472
Atomization enthalpy at 298.15 K (kcal/mol): -1808.898231485
Atomization free energy at 298.15 K (kcal/mol): -1666.009412113