Molecule SMILES: CC(C)C1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.13217, 1.31031, 1.06593
Dipole moment mu (Debye): 4.2162
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1274.7893
Zero-point vibrational energy (Hartree): 0.192534
Internal energy at 0 K (Hartree): -367.232837
Internal energy at 298.15 K (Hartree): -367.222581
Enthalpy at 298.15 K (Hartree): -367.221637
Free energy at 298.15 K (Hartree): -367.267582
Heat capacity at 298.15 K (cal/mol K): 38.356
Atomization energy at 0 K (kcal/mol): -2115.4903437591
Atomization energy at 298.15 K (kcal/mol): -2128.6077918951
Atomization enthalpy at 298.15 K (kcal/mol): -2141.055687928
Atomization free energy at 298.15 K (kcal/mol): -1967.9297198821