Molecule SMILES: CC1=C(COC1=N)C#C
Rotational constants A, B, C (GHz): 3.13839, 1.30574, 0.93278
Dipole moment mu (Debye): 2.7269
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1200.9449
Zero-point vibrational energy (Hartree): 0.123443
Internal energy at 0 K (Hartree): -400.755872
Internal energy at 298.15 K (Hartree): -400.747241
Enthalpy at 298.15 K (Hartree): -400.746297
Free energy at 298.15 K (Hartree): -400.789207
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1680.5425205531
Atomization energy at 298.15 K (kcal/mol): -1689.347726841
Atomization enthalpy at 298.15 K (kcal/mol): -1698.2376468441
Atomization free energy at 298.15 K (kcal/mol): -1571.95397063