Molecule SMILES: C#CC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.2889, 1.55481, 1.13768
Dipole moment mu (Debye): 3.5157
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1082.771
Zero-point vibrational energy (Hartree): 0.112301
Internal energy at 0 K (Hartree): -379.601173
Internal energy at 298.15 K (Hartree): -379.593089
Enthalpy at 298.15 K (Hartree): -379.592145
Free energy at 298.15 K (Hartree): -379.633832
Heat capacity at 298.15 K (cal/mol K): 30.612
Atomization energy at 0 K (kcal/mol): -1571.5391871811
Atomization energy at 298.15 K (kcal/mol): -1579.7990881481
Atomization enthalpy at 298.15 K (kcal/mol): -1588.096012146
Atomization free energy at 298.15 K (kcal/mol): -1469.159838813