Molecule SMILES: CC1=CC(CCC1)C#N
Rotational constants A, B, C (GHz): 2.65642, 1.18886, 0.87556
Dipole moment mu (Debye): 4.5899
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1345.8924
Zero-point vibrational energy (Hartree): 0.172395
Internal energy at 0 K (Hartree): -366.058876
Internal energy at 298.15 K (Hartree): -366.05013
Enthalpy at 298.15 K (Hartree): -366.049186
Free energy at 298.15 K (Hartree): -366.092315
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2006.6708705241
Atomization energy at 298.15 K (kcal/mol): -2018.9587517621
Atomization enthalpy at 298.15 K (kcal/mol): -2030.220655785
Atomization free energy at 298.15 K (kcal/mol): -1871.6616816651