Molecule SMILES: Cn1cnc(c1O)C#C
Rotational constants A, B, C (GHz): 3.48178, 1.32068, 0.9633
Dipole moment mu (Debye): 3.803
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1162.4764
Zero-point vibrational energy (Hartree): 0.112068
Internal energy at 0 K (Hartree): -416.812754
Internal energy at 298.15 K (Hartree): -416.803992
Enthalpy at 298.15 K (Hartree): -416.803048
Free energy at 298.15 K (Hartree): -416.846482
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1567.632316147
Atomization energy at 298.15 K (kcal/mol): -1575.466138503
Atomization enthalpy at 298.15 K (kcal/mol): -1583.763062501
Atomization free energy at 298.15 K (kcal/mol): -1465.667751228