Molecule SMILES: OC1CN2CC3OC3C12
Rotational constants A, B, C (GHz): 2.83877, 1.85383, 1.44049
Dipole moment mu (Debye): 2.2086
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 933.4323
Zero-point vibrational energy (Hartree): 0.149939
Internal energy at 0 K (Hartree): -439.044297
Internal energy at 298.15 K (Hartree): -439.037347
Enthalpy at 298.15 K (Hartree): -439.036402
Free energy at 298.15 K (Hartree): -439.07552
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1724.513331201
Atomization energy at 298.15 K (kcal/mol): -1736.1498580971
Atomization enthalpy at 298.15 K (kcal/mol): -1746.225142601
Atomization free energy at 298.15 K (kcal/mol): -1600.972496826