Molecule SMILES: CN=c1[nH]c(co1)C#C
Rotational constants A, B, C (GHz): 6.61888, 0.89779, 0.7947
Dipole moment mu (Debye): 2.5037
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1384.1769
Zero-point vibrational energy (Hartree): 0.110949
Internal energy at 0 K (Hartree): -416.792073
Internal energy at 298.15 K (Hartree): -416.783037
Enthalpy at 298.15 K (Hartree): -416.782093
Free energy at 298.15 K (Hartree): -416.82659
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1554.654802518
Atomization energy at 298.15 K (kcal/mol): -1562.316687408
Atomization enthalpy at 298.15 K (kcal/mol): -1570.613611406
Atomization free energy at 298.15 K (kcal/mol): -1453.1853422