Molecule SMILES: Cc1cnn(n1)CC#C
Rotational constants A, B, C (GHz): 3.99035, 0.99281, 0.90753
Dipole moment mu (Debye): 0.4057
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1316.9321
Zero-point vibrational energy (Hartree): 0.124091
Internal energy at 0 K (Hartree): -396.902235
Internal energy at 298.15 K (Hartree): -396.893489
Enthalpy at 298.15 K (Hartree): -396.892545
Free energy at 298.15 K (Hartree): -396.937222
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1611.511510481
Atomization energy at 298.15 K (kcal/mol): -1620.243925725
Atomization enthalpy at 298.15 K (kcal/mol): -1629.133845728
Atomization free energy at 298.15 K (kcal/mol): -1503.59941526