Molecule SMILES: CC12C3CC1(NC23)C#N
Rotational constants A, B, C (GHz): 2.65381, 1.58938, 1.34656
Dipole moment mu (Debye): 4.6368
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1011.525
Zero-point vibrational energy (Hartree): 0.136994
Internal energy at 0 K (Hartree): -380.823255
Internal energy at 298.15 K (Hartree): -380.815565
Enthalpy at 298.15 K (Hartree): -380.814621
Free energy at 298.15 K (Hartree): -380.85528
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1710.5550210051
Atomization energy at 298.15 K (kcal/mol): -1720.8392660061
Atomization enthalpy at 298.15 K (kcal/mol): -1730.322182014
Atomization free energy at 298.15 K (kcal/mol): -1594.4068701591