Molecule SMILES: N#CC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.31268, 1.5537, 1.14283
Dipole moment mu (Debye): 4.4371
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1058.137
Zero-point vibrational energy (Hartree): 0.102073
Internal energy at 0 K (Hartree): -395.704231
Internal energy at 298.15 K (Hartree): -395.696526
Enthalpy at 298.15 K (Hartree): -395.695582
Free energy at 298.15 K (Hartree): -395.736685
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1487.604838359
Atomization energy at 298.15 K (kcal/mol): -1495.213384984
Atomization enthalpy at 298.15 K (kcal/mol): -1502.917312977
Atomization free energy at 298.15 K (kcal/mol): -1391.474224613