Molecule SMILES: C#Cc1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 3.75399, 1.34642, 1.00369
Dipole moment mu (Debye): 5.3849
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1112.3861
Zero-point vibrational energy (Hartree): 0.101934
Internal energy at 0 K (Hartree): -395.658132
Internal energy at 298.15 K (Hartree): -395.650909
Enthalpy at 298.15 K (Hartree): -395.649965
Free energy at 298.15 K (Hartree): -395.690022
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1458.6773009681
Atomization energy at 298.15 K (kcal/mol): -1466.5883069311
Atomization enthalpy at 298.15 K (kcal/mol): -1474.292234924
Atomization free energy at 298.15 K (kcal/mol): -1362.1927721461