Molecule SMILES: OCC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 2.49202, 1.29267, 1.00449
Dipole moment mu (Debye): 4.2688
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1207.0922
Zero-point vibrational energy (Hartree): 0.147897
Internal energy at 0 K (Hartree): -401.930459
Internal energy at 298.15 K (Hartree): -401.921939
Enthalpy at 298.15 K (Hartree): -401.920994
Free energy at 298.15 K (Hartree): -401.963946
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1789.7548144221
Atomization energy at 298.15 K (kcal/mol): -1800.4067796971
Atomization enthalpy at 298.15 K (kcal/mol): -1810.482064201
Atomization free energy at 298.15 K (kcal/mol): -1667.8906840951