Molecule SMILES: CC1(NC2CC12N)C#N
Rotational constants A, B, C (GHz): 2.37754, 1.57537, 1.3646
Dipole moment mu (Debye): 2.461
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1037.5485
Zero-point vibrational energy (Hartree): 0.147847
Internal energy at 0 K (Hartree): -398.091929
Internal energy at 298.15 K (Hartree): -398.083213
Enthalpy at 298.15 K (Hartree): -398.082269
Free energy at 298.15 K (Hartree): -398.124676
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1730.203582813
Atomization energy at 298.15 K (kcal/mol): -1740.7319288151
Atomization enthalpy at 298.15 K (kcal/mol): -1750.807840828
Atomization free energy at 298.15 K (kcal/mol): -1607.5149056601