Molecule SMILES: CC(C)C1CC1(C)C#N
Rotational constants A, B, C (GHz): 2.68819, 0.97285, 0.94288
Dipole moment mu (Debye): 4.3975
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1421.8335
Zero-point vibrational energy (Hartree): 0.192318
Internal energy at 0 K (Hartree): -367.232486
Internal energy at 298.15 K (Hartree): -367.222043
Enthalpy at 298.15 K (Hartree): -367.221099
Free energy at 298.15 K (Hartree): -367.267746
Heat capacity at 298.15 K (cal/mol K): 38.497
Atomization energy at 0 K (kcal/mol): -2115.2700881001
Atomization energy at 298.15 K (kcal/mol): -2128.2701920531
Atomization enthalpy at 298.15 K (kcal/mol): -2140.718088086
Atomization free energy at 298.15 K (kcal/mol): -1968.0326313581