Molecule SMILES: CCC1(CCC1)CC#N
Rotational constants A, B, C (GHz): 1.97356, 1.39415, 0.99554
Dipole moment mu (Debye): 3.9452
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1298.7478
Zero-point vibrational energy (Hartree): 0.193955
Internal energy at 0 K (Hartree): -367.228777
Internal energy at 298.15 K (Hartree): -367.219084
Enthalpy at 298.15 K (Hartree): -367.218139
Free energy at 298.15 K (Hartree): -367.263508
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -2112.942657219
Atomization energy at 298.15 K (kcal/mol): -2126.4133929221
Atomization enthalpy at 298.15 K (kcal/mol): -2138.860661446
Atomization free energy at 298.15 K (kcal/mol): -1965.3732482161