Molecule SMILES: OC12CC1C1(CC21)C#N
Rotational constants A, B, C (GHz): 3.39233, 1.22317, 1.16477
Dipole moment mu (Debye): 5.4151
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1091.5094
Zero-point vibrational energy (Hartree): 0.123796
Internal energy at 0 K (Hartree): -400.686616
Internal energy at 298.15 K (Hartree): -400.678899
Enthalpy at 298.15 K (Hartree): -400.677955
Free energy at 298.15 K (Hartree): -400.718558
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1637.0837572491
Atomization energy at 298.15 K (kcal/mol): -1646.462506763
Atomization enthalpy at 298.15 K (kcal/mol): -1655.352426766
Atomization free energy at 298.15 K (kcal/mol): -1527.621087289