Molecule SMILES: CC1(CCC1)C#N
Rotational constants A, B, C (GHz): 4.37718, 2.11946, 1.87211
Dipole moment mu (Debye): 4.1171
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 748.5932
Zero-point vibrational energy (Hartree): 0.137225
Internal energy at 0 K (Hartree): -288.653529
Internal energy at 298.15 K (Hartree): -288.646408
Enthalpy at 298.15 K (Hartree): -288.645464
Free energy at 298.15 K (Hartree): -288.684349
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1560.350701711
Atomization energy at 298.15 K (kcal/mol): -1570.1028190801
Atomization enthalpy at 298.15 K (kcal/mol): -1578.993994101
Atomization free energy at 298.15 K (kcal/mol): -1455.323265363