Molecule SMILES: CCC1CC(C)(C1)C#N
Rotational constants A, B, C (GHz): 3.04281, 0.92689, 0.84037
Dipole moment mu (Debye): 4.0972
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1499.3218
Zero-point vibrational energy (Hartree): 0.193311
Internal energy at 0 K (Hartree): -367.234278
Internal energy at 298.15 K (Hartree): -367.224309
Enthalpy at 298.15 K (Hartree): -367.223365
Free energy at 298.15 K (Hartree): -367.269321
Heat capacity at 298.15 K (cal/mol K): 36.965
Atomization energy at 0 K (kcal/mol): -2116.3945842281
Atomization energy at 298.15 K (kcal/mol): -2129.6921274471
Atomization enthalpy at 298.15 K (kcal/mol): -2142.14002348
Atomization free energy at 298.15 K (kcal/mol): -1969.0209580331