Molecule SMILES: CC1C(NC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.44932, 1.30383, 1.05466
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1239.7624
Zero-point vibrational energy (Hartree): 0.181503
Internal energy at 0 K (Hartree): -383.27744
Internal energy at 298.15 K (Hartree): -383.26762
Enthalpy at 298.15 K (Hartree): -383.266676
Free energy at 298.15 K (Hartree): -383.311636
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -1994.874956342
Atomization energy at 298.15 K (kcal/mol): -2007.3768181491
Atomization enthalpy at 298.15 K (kcal/mol): -2019.231718177
Atomization free energy at 298.15 K (kcal/mol): -1853.3472039911