Molecule SMILES: OC(C#C)C1=COC=N1
Rotational constants A, B, C (GHz): 3.3384, 1.20625, 0.95328
Dipole moment mu (Debye): 1.4997
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1169.2503
Zero-point vibrational energy (Hartree): 0.100269
Internal energy at 0 K (Hartree): -436.665412
Internal energy at 298.15 K (Hartree): -436.657276
Enthalpy at 298.15 K (Hartree): -436.656332
Free energy at 298.15 K (Hartree): -436.698857
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1487.4448235641
Atomization energy at 298.15 K (kcal/mol): -1494.7829138101
Atomization enthalpy at 298.15 K (kcal/mol): -1502.486841803
Atomization free energy at 298.15 K (kcal/mol): -1392.0402377311