Molecule SMILES: C1CCC(=CC1)CC#N
Rotational constants A, B, C (GHz): 3.5066, 0.97101, 0.84564
Dipole moment mu (Debye): 4.0823
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1402.4379
Zero-point vibrational energy (Hartree): 0.172991
Internal energy at 0 K (Hartree): -366.056898
Internal energy at 298.15 K (Hartree): -366.048345
Enthalpy at 298.15 K (Hartree): -366.047401
Free energy at 298.15 K (Hartree): -366.090644
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -2005.429657722
Atomization energy at 298.15 K (kcal/mol): -2017.838648197
Atomization enthalpy at 298.15 K (kcal/mol): -2029.10055222
Atomization free energy at 298.15 K (kcal/mol): -1870.613114126