Molecule SMILES: OCC12CC3C(CN13)C2
Rotational constants A, B, C (GHz): 3.36816, 1.39659, 1.33765
Dipole moment mu (Debye): 0.6616
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1045.9985
Zero-point vibrational energy (Hartree): 0.173138
Internal energy at 0 K (Hartree): -403.090544
Internal energy at 298.15 K (Hartree): -403.08303
Enthalpy at 298.15 K (Hartree): -403.082086
Free energy at 298.15 K (Hartree): -403.122507
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1889.8669727731
Atomization energy at 298.15 K (kcal/mol): -1902.92731759
Atomization enthalpy at 298.15 K (kcal/mol): -1914.189221613
Atomization free energy at 298.15 K (kcal/mol): -1753.675556958