Molecule SMILES: C#Cc1ccc2n1CC2
Rotational constants A, B, C (GHz): 3.33679, 1.42521, 1.01149
Dipole moment mu (Debye): 2.3491
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1131.8193
Zero-point vibrational energy (Hartree): 0.125414
Internal energy at 0 K (Hartree): -363.587992
Internal energy at 298.15 K (Hartree): -363.580306
Enthalpy at 298.15 K (Hartree): -363.579362
Free energy at 298.15 K (Hartree): -363.620435
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1711.872162396
Atomization energy at 298.15 K (kcal/mol): -1721.2709921981
Atomization enthalpy at 298.15 K (kcal/mol): -1730.160912201
Atomization free energy at 298.15 K (kcal/mol): -1602.9798981171