Molecule SMILES: CC1CCC(=CC1)C#N
Rotational constants A, B, C (GHz): 4.4648, 0.93148, 0.79921
Dipole moment mu (Debye): 4.762
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1435.0058
Zero-point vibrational energy (Hartree): 0.172479
Internal energy at 0 K (Hartree): -366.063371
Internal energy at 298.15 K (Hartree): -366.054678
Enthalpy at 298.15 K (Hartree): -366.053733
Free energy at 298.15 K (Hartree): -366.096652
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -2009.4915234791
Atomization energy at 298.15 K (kcal/mol): -2021.8126626941
Atomization enthalpy at 298.15 K (kcal/mol): -2033.073939208
Atomization free energy at 298.15 K (kcal/mol): -1874.3831881981