Molecule SMILES: C#CC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.24547, 1.11582, 0.96871
Dipole moment mu (Debye): 3.8831
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1219.8179
Zero-point vibrational energy (Hartree): 0.123841
Internal energy at 0 K (Hartree): -363.566044
Internal energy at 298.15 K (Hartree): -363.557949
Enthalpy at 298.15 K (Hartree): -363.557005
Free energy at 298.15 K (Hartree): -363.598825
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1698.099594864
Atomization energy at 298.15 K (kcal/mol): -1707.2417734851
Atomization enthalpy at 298.15 K (kcal/mol): -1716.131693488
Atomization free energy at 298.15 K (kcal/mol): -1589.419428627