Molecule SMILES: OC12COC1C1(CN1)C2
Rotational constants A, B, C (GHz): 3.11788, 1.44876, 1.19296
Dipole moment mu (Debye): 2.3462
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1062.771
Zero-point vibrational energy (Hartree): 0.147531
Internal energy at 0 K (Hartree): -439.012849
Internal energy at 298.15 K (Hartree): -439.004931
Enthalpy at 298.15 K (Hartree): -439.003986
Free energy at 298.15 K (Hartree): -439.045387
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1704.7794281691
Atomization energy at 298.15 K (kcal/mol): -1715.808526353
Atomization enthalpy at 298.15 K (kcal/mol): -1725.883810857
Atomization free energy at 298.15 K (kcal/mol): -1582.063768129