Molecule SMILES: CC1C(C#N)C1C1CC1
Rotational constants A, B, C (GHz): 2.29467, 1.24349, 0.99767
Dipole moment mu (Debye): 4.1116
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1286.6275
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -366.007152
Internal energy at 298.15 K (Hartree): -365.99786
Enthalpy at 298.15 K (Hartree): -365.996916
Free energy at 298.15 K (Hartree): -366.041825
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1974.213595008
Atomization energy at 298.15 K (kcal/mol): -1986.1588563321
Atomization enthalpy at 298.15 K (kcal/mol): -1997.420760355
Atomization free energy at 298.15 K (kcal/mol): -1839.9787522551