Molecule SMILES: CC(C)C1CCC1C#N
Rotational constants A, B, C (GHz): 2.11285, 1.35257, 0.98359
Dipole moment mu (Debye): 3.9211
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1309.6761
Zero-point vibrational energy (Hartree): 0.193859
Internal energy at 0 K (Hartree): -367.231502
Internal energy at 298.15 K (Hartree): -367.221701
Enthalpy at 298.15 K (Hartree): -367.220757
Free energy at 298.15 K (Hartree): -367.266197
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -2114.652619244
Atomization energy at 298.15 K (kcal/mol): -2128.0555839751
Atomization enthalpy at 298.15 K (kcal/mol): -2140.503480008
Atomization free energy at 298.15 K (kcal/mol): -1967.060619917