Molecule SMILES: OCC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.50926, 1.27879, 1.0119
Dipole moment mu (Debye): 3.8267
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1207.4914
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -401.934488
Internal energy at 298.15 K (Hartree): -401.925787
Enthalpy at 298.15 K (Hartree): -401.924843
Free energy at 298.15 K (Hartree): -401.968146
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1792.2830481831
Atomization energy at 298.15 K (kcal/mol): -1802.8214343291
Atomization enthalpy at 298.15 K (kcal/mol): -1812.897346342
Atomization free energy at 298.15 K (kcal/mol): -1670.526221895