Molecule SMILES: CC(C)(C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.06208, 1.56557, 1.20472
Dipole moment mu (Debye): 4.9978
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1156.5639
Zero-point vibrational energy (Hartree): 0.180828
Internal energy at 0 K (Hartree): -383.264951
Internal energy at 298.15 K (Hartree): -383.254963
Enthalpy at 298.15 K (Hartree): -383.254019
Free energy at 298.15 K (Hartree): -383.299352
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -1987.0379964411
Atomization energy at 298.15 K (kcal/mol): -1999.4344367361
Atomization enthalpy at 298.15 K (kcal/mol): -2011.289336764
Atomization free energy at 298.15 K (kcal/mol): -1845.6388834351