Molecule SMILES: CC1(CCC1)CCC#N
Rotational constants A, B, C (GHz): 3.75395, 0.7745, 0.74286
Dipole moment mu (Debye): 4.3304
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1607.1714
Zero-point vibrational energy (Hartree): 0.193862
Internal energy at 0 K (Hartree): -367.228585
Internal energy at 298.15 K (Hartree): -367.218848
Enthalpy at 298.15 K (Hartree): -367.217903
Free energy at 298.15 K (Hartree): -367.263684
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -2112.8221754911
Atomization energy at 298.15 K (kcal/mol): -2126.265300798
Atomization enthalpy at 298.15 K (kcal/mol): -2138.712569322
Atomization free energy at 298.15 K (kcal/mol): -1965.4836898001