Molecule SMILES: C1CCCC(CC1)C#N
Rotational constants A, B, C (GHz): 2.83326, 1.13479, 0.87473
Dipole moment mu (Debye): 4.388
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.3079
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3491
Electronic spatial extent r2 (Bohr^2): 1360.4772
Zero-point vibrational energy (Hartree): 0.197406
Internal energy at 0 K (Hartree): -367.251142
Internal energy at 298.15 K (Hartree): -367.242381
Enthalpy at 298.15 K (Hartree): -367.241437
Free energy at 298.15 K (Hartree): -367.284596
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -2126.976896004
Atomization energy at 298.15 K (kcal/mol): -2141.0324700951
Atomization enthalpy at 298.15 K (kcal/mol): -2153.480366128
Atomization free energy at 298.15 K (kcal/mol): -1978.606158008