Molecule SMILES: C#Cc1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 6.45666, 1.01998, 0.89079
Dipole moment mu (Debye): 3.3225
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1262.9822
Zero-point vibrational energy (Hartree): 0.125339
Internal energy at 0 K (Hartree): -363.586759
Internal energy at 298.15 K (Hartree): -363.579062
Enthalpy at 298.15 K (Hartree): -363.578117
Free energy at 298.15 K (Hartree): -363.619109
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1711.098443799
Atomization energy at 298.15 K (kcal/mol): -1720.4903710021
Atomization enthalpy at 298.15 K (kcal/mol): -1729.379663496
Atomization free energy at 298.15 K (kcal/mol): -1602.147821183