Molecule SMILES: CC1CC1(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.38994, 1.34999, 1.00174
Dipole moment mu (Debye): 4.1406
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1256.5863
Zero-point vibrational energy (Hartree): 0.170508
Internal energy at 0 K (Hartree): -366.008036
Internal energy at 298.15 K (Hartree): -365.998793
Enthalpy at 298.15 K (Hartree): -365.997849
Free energy at 298.15 K (Hartree): -366.042309
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1974.7683129641
Atomization energy at 298.15 K (kcal/mol): -1986.744322229
Atomization enthalpy at 298.15 K (kcal/mol): -1998.006226252
Atomization free energy at 298.15 K (kcal/mol): -1840.2824666111