Molecule SMILES: OC1C2CC1C2CC#N
Rotational constants A, B, C (GHz): 3.78923, 0.94542, 0.89788
Dipole moment mu (Debye): 3.9631
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1322.9547
Zero-point vibrational energy (Hartree): 0.148341
Internal energy at 0 K (Hartree): -401.904357
Internal energy at 298.15 K (Hartree): -401.896176
Enthalpy at 298.15 K (Hartree): -401.895232
Free energy at 298.15 K (Hartree): -401.937707
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1773.3755745041
Atomization energy at 298.15 K (kcal/mol): -1784.2402653301
Atomization enthalpy at 298.15 K (kcal/mol): -1794.316177343
Atomization free energy at 298.15 K (kcal/mol): -1651.425475444