Molecule SMILES: Cc1ccncc1C#C
Rotational constants A, B, C (GHz): 2.89679, 1.51316, 1.00006
Dipole moment mu (Debye): 2.4113
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1136.3048
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -363.649988
Internal energy at 298.15 K (Hartree): -363.641881
Enthalpy at 298.15 K (Hartree): -363.640937
Free energy at 298.15 K (Hartree): -363.682799
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1750.77521036
Atomization energy at 298.15 K (kcal/mol): -1759.9098588731
Atomization enthalpy at 298.15 K (kcal/mol): -1768.799778876
Atomization free energy at 298.15 K (kcal/mol): -1642.113869393