Molecule SMILES: CN=COC1CCOC1
Rotational constants A, B, C (GHz): 4.67453, 0.7463, 0.7108
Dipole moment mu (Debye): 2.7367
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1658.5141
Zero-point vibrational energy (Hartree): 0.170318
Internal energy at 0 K (Hartree): -440.281058
Internal energy at 298.15 K (Hartree): -440.271594
Enthalpy at 298.15 K (Hartree): -440.270649
Free energy at 298.15 K (Hartree): -440.317343
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1872.740369636
Atomization energy at 298.15 K (kcal/mol): -1884.576444394
Atomization enthalpy at 298.15 K (kcal/mol): -1895.837720908
Atomization free energy at 298.15 K (kcal/mol): -1739.005024047