Molecule SMILES: C#CC1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.4436, 1.43622, 1.09571
Dipole moment mu (Debye): 3.3172
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1107.026
Zero-point vibrational energy (Hartree): 0.112414
Internal energy at 0 K (Hartree): -379.596819
Internal energy at 298.15 K (Hartree): -379.588825
Enthalpy at 298.15 K (Hartree): -379.587881
Free energy at 298.15 K (Hartree): -379.629504
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1568.807012995
Atomization energy at 298.15 K (kcal/mol): -1577.123389772
Atomization enthalpy at 298.15 K (kcal/mol): -1585.42031377
Atomization free energy at 298.15 K (kcal/mol): -1466.443979861