Molecule SMILES: CCC1(CC)CC1C#N
Rotational constants A, B, C (GHz): 2.02089, 1.18414, 0.99697
Dipole moment mu (Debye): 4.3706
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1360.1706
Zero-point vibrational energy (Hartree): 0.19313
Internal energy at 0 K (Hartree): -367.231612
Internal energy at 298.15 K (Hartree): -367.221386
Enthalpy at 298.15 K (Hartree): -367.220442
Free energy at 298.15 K (Hartree): -367.266952
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2114.721645234
Atomization energy at 298.15 K (kcal/mol): -2127.8579186401
Atomization enthalpy at 298.15 K (kcal/mol): -2140.305814673
Atomization free energy at 298.15 K (kcal/mol): -1967.5343892121