Molecule SMILES: CC1=C(CCC1)CC#N
Rotational constants A, B, C (GHz): 2.52745, 1.15498, 0.88264
Dipole moment mu (Debye): 4.2166
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1361.2898
Zero-point vibrational energy (Hartree): 0.171249
Internal energy at 0 K (Hartree): -366.057823
Internal energy at 298.15 K (Hartree): -366.048517
Enthalpy at 298.15 K (Hartree): -366.047572
Free energy at 298.15 K (Hartree): -366.092621
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -2006.010103547
Atomization energy at 298.15 K (kcal/mol): -2017.9465797451
Atomization enthalpy at 298.15 K (kcal/mol): -2029.207856259
Atomization free energy at 298.15 K (kcal/mol): -1871.8536994191