Molecule SMILES: C1CCC(C1)CCC#N
Rotational constants A, B, C (GHz): 5.18494, 0.66393, 0.61567
Dipole moment mu (Debye): 4.3767
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.311
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 1808.9672
Zero-point vibrational energy (Hartree): 0.195931
Internal energy at 0 K (Hartree): -367.254318
Internal energy at 298.15 K (Hartree): -367.244843
Enthalpy at 298.15 K (Hartree): -367.243898
Free energy at 298.15 K (Hartree): -367.290623
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -2128.969864588
Atomization energy at 298.15 K (kcal/mol): -2142.5773972531
Atomization enthalpy at 298.15 K (kcal/mol): -2155.024665777
Atomization free energy at 298.15 K (kcal/mol): -1982.388154751