Molecule SMILES: CC(C)C1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.81686, 1.45477, 1.13529
Dipole moment mu (Debye): 4.2395
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1261.0094
Zero-point vibrational energy (Hartree): 0.192515
Internal energy at 0 K (Hartree): -367.232507
Internal energy at 298.15 K (Hartree): -367.222129
Enthalpy at 298.15 K (Hartree): -367.221184
Free energy at 298.15 K (Hartree): -367.267357
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -2115.2832657891
Atomization energy at 298.15 K (kcal/mol): -2128.3241578271
Atomization enthalpy at 298.15 K (kcal/mol): -2140.771426351
Atomization free energy at 298.15 K (kcal/mol): -1967.7885303571