Molecule SMILES: N=C1N=COC=C1C#C
Rotational constants A, B, C (GHz): 3.10383, 1.52568, 1.02289
Dipole moment mu (Debye): 3.0789
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1064.4894
Zero-point vibrational energy (Hartree): 0.0901
Internal energy at 0 K (Hartree): -415.598696
Internal energy at 298.15 K (Hartree): -415.591353
Enthalpy at 298.15 K (Hartree): -415.590409
Free energy at 298.15 K (Hartree): -415.630728
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1433.651614539
Atomization energy at 298.15 K (kcal/mol): -1440.598766678
Atomization enthalpy at 298.15 K (kcal/mol): -1447.709698666
Atomization free energy at 298.15 K (kcal/mol): -1343.993756128