Molecule SMILES: CN1CC(O)C11CC1O
Rotational constants A, B, C (GHz): 2.32594, 1.50773, 1.07473
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1170.8036
Zero-point vibrational energy (Hartree): 0.168981
Internal energy at 0 K (Hartree): -440.225263
Internal energy at 298.15 K (Hartree): -440.215766
Enthalpy at 298.15 K (Hartree): -440.214822
Free energy at 298.15 K (Hartree): -440.259282
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1837.728504981
Atomization energy at 298.15 K (kcal/mol): -1849.543871942
Atomization enthalpy at 298.15 K (kcal/mol): -1860.805775965
Atomization free energy at 298.15 K (kcal/mol): -1702.571223998