Molecule SMILES: OCC12CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 4.14642, 0.99664, 0.93245
Dipole moment mu (Debye): 2.2544
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1313.1221
Zero-point vibrational energy (Hartree): 0.171286
Internal energy at 0 K (Hartree): -403.084144
Internal energy at 298.15 K (Hartree): -403.075575
Enthalpy at 298.15 K (Hartree): -403.074631
Free energy at 298.15 K (Hartree): -403.117407
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1885.850915173
Atomization energy at 298.15 K (kcal/mol): -1898.2492379951
Atomization enthalpy at 298.15 K (kcal/mol): -1909.511142018
Atomization free energy at 298.15 K (kcal/mol): -1750.475261058