Molecule SMILES: CC(CC1CC1C)C#N
Rotational constants A, B, C (GHz): 3.19199, 0.81377, 0.70429
Dipole moment mu (Debye): 4.261
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1651.1776
Zero-point vibrational energy (Hartree): 0.193192
Internal energy at 0 K (Hartree): -367.225824
Internal energy at 298.15 K (Hartree): -367.215537
Enthalpy at 298.15 K (Hartree): -367.214593
Free energy at 298.15 K (Hartree): -367.261717
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -2111.089623142
Atomization energy at 298.15 K (kcal/mol): -2124.1876184991
Atomization enthalpy at 298.15 K (kcal/mol): -2136.635514532
Atomization free energy at 298.15 K (kcal/mol): -1964.249379597