Molecule SMILES: CC1OCC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.92626, 1.21985, 1.10623
Dipole moment mu (Debye): 2.064
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1196.3719
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -440.235483
Internal energy at 298.15 K (Hartree): -440.226179
Enthalpy at 298.15 K (Hartree): -440.225234
Free energy at 298.15 K (Hartree): -440.269945
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -1844.1416469611
Atomization energy at 298.15 K (kcal/mol): -1856.078123159
Atomization enthalpy at 298.15 K (kcal/mol): -1867.339399673
Atomization free energy at 298.15 K (kcal/mol): -1709.2623524651