Molecule SMILES: C#CCOc1cnc[nH]1
Rotational constants A, B, C (GHz): 3.96509, 1.05848, 0.91492
Dipole moment mu (Debye): 3.0551
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1240.0514
Zero-point vibrational energy (Hartree): 0.112932
Internal energy at 0 K (Hartree): -416.78805
Internal energy at 298.15 K (Hartree): -416.779909
Enthalpy at 298.15 K (Hartree): -416.778965
Free energy at 298.15 K (Hartree): -416.82169
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1552.1303338111
Atomization energy at 298.15 K (kcal/mol): -1560.353839256
Atomization enthalpy at 298.15 K (kcal/mol): -1568.6507632541
Atomization free energy at 298.15 K (kcal/mol): -1450.1105481