Molecule SMILES: C#CC12CC1NC2C#N
Rotational constants A, B, C (GHz): 2.43601, 1.44496, 1.0978
Dipole moment mu (Debye): 4.7217
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1105.6004
Zero-point vibrational energy (Hartree): 0.11217
Internal energy at 0 K (Hartree): -379.596538
Internal energy at 298.15 K (Hartree): -379.588501
Enthalpy at 298.15 K (Hartree): -379.587557
Free energy at 298.15 K (Hartree): -379.629223
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1568.630682966
Atomization energy at 298.15 K (kcal/mol): -1576.9200768561
Atomization enthalpy at 298.15 K (kcal/mol): -1585.217000854
Atomization free energy at 298.15 K (kcal/mol): -1466.2676498321