Molecule SMILES: OCC1(CN1)C1CCC1
Rotational constants A, B, C (GHz): 3.32578, 1.0736, 0.92328
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1343.2576
Zero-point vibrational energy (Hartree): 0.194924
Internal energy at 0 K (Hartree): -404.306274
Internal energy at 298.15 K (Hartree): -404.296944
Enthalpy at 298.15 K (Hartree): -404.296
Free energy at 298.15 K (Hartree): -404.340549
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -2024.896869429
Atomization energy at 298.15 K (kcal/mol): -2038.5947633901
Atomization enthalpy at 298.15 K (kcal/mol): -2051.042659423
Atomization free energy at 298.15 K (kcal/mol): -1876.7852926501