Molecule SMILES: Cn1c(cnc1C#C)O
Rotational constants A, B, C (GHz): 3.4183, 1.35131, 0.9744
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1138.0082
Zero-point vibrational energy (Hartree): 0.111904
Internal energy at 0 K (Hartree): -416.809928
Internal energy at 298.15 K (Hartree): -416.801126
Enthalpy at 298.15 K (Hartree): -416.800182
Free energy at 298.15 K (Hartree): -416.843691
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1565.858975713
Atomization energy at 298.15 K (kcal/mol): -1573.667697709
Atomization enthalpy at 298.15 K (kcal/mol): -1581.964621707
Atomization free energy at 298.15 K (kcal/mol): -1463.916373609