Molecule SMILES: CCCC1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.91238, 1.167, 0.83984
Dipole moment mu (Debye): 4.2251
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1494.3458
Zero-point vibrational energy (Hartree): 0.192927
Internal energy at 0 K (Hartree): -367.23151
Internal energy at 298.15 K (Hartree): -367.221085
Enthalpy at 298.15 K (Hartree): -367.220141
Free energy at 298.15 K (Hartree): -367.267252
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -2114.6576393161
Atomization energy at 298.15 K (kcal/mol): -2127.6690384311
Atomization enthalpy at 298.15 K (kcal/mol): -2140.116934464
Atomization free energy at 298.15 K (kcal/mol): -1967.7226419121