Molecule SMILES: OC1CC1(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.5185, 1.33136, 1.00701
Dipole moment mu (Debye): 3.6817
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1205.4722
Zero-point vibrational energy (Hartree): 0.146447
Internal energy at 0 K (Hartree): -401.928206
Internal energy at 298.15 K (Hartree): -401.919056
Enthalpy at 298.15 K (Hartree): -401.918112
Free energy at 298.15 K (Hartree): -401.962734
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1788.341036645
Atomization energy at 298.15 K (kcal/mol): -1798.5976712501
Atomization enthalpy at 298.15 K (kcal/mol): -1808.673583263
Atomization free energy at 298.15 K (kcal/mol): -1667.130143187