Molecule SMILES: CC1(CC1)C1CC1C#N
Rotational constants A, B, C (GHz): 2.58324, 1.24647, 1.09329
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1212.1428
Zero-point vibrational energy (Hartree): 0.170729
Internal energy at 0 K (Hartree): -366.005637
Internal energy at 298.15 K (Hartree): -365.996628
Enthalpy at 298.15 K (Hartree): -365.995684
Free energy at 298.15 K (Hartree): -366.039653
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1973.262918873
Atomization energy at 298.15 K (kcal/mol): -1985.3857652441
Atomization enthalpy at 298.15 K (kcal/mol): -1996.647669267
Atomization free energy at 298.15 K (kcal/mol): -1838.6158027071