Molecule SMILES: OC1CC1(O)CN1CC1
Rotational constants A, B, C (GHz): 4.26239, 0.88371, 0.84664
Dipole moment mu (Debye): 3.4545
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1421.6398
Zero-point vibrational energy (Hartree): 0.169094
Internal energy at 0 K (Hartree): -440.224732
Internal energy at 298.15 K (Hartree): -440.215313
Enthalpy at 298.15 K (Hartree): -440.214369
Free energy at 298.15 K (Hartree): -440.259212
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1837.3952977021
Atomization energy at 298.15 K (kcal/mol): -1849.259610365
Atomization enthalpy at 298.15 K (kcal/mol): -1860.521514388
Atomization free energy at 298.15 K (kcal/mol): -1702.527298368