Molecule SMILES: CN=COC1C2COC12
Rotational constants A, B, C (GHz): 4.09677, 0.93096, 0.87465
Dipole moment mu (Debye): 3.0144
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1388.7117
Zero-point vibrational energy (Hartree): 0.146324
Internal energy at 0 K (Hartree): -439.020731
Internal energy at 298.15 K (Hartree): -439.012097
Enthalpy at 298.15 K (Hartree): -439.011153
Free energy at 298.15 K (Hartree): -439.054928
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1709.7254541071
Atomization energy at 298.15 K (kcal/mol): -1720.305255847
Atomization enthalpy at 298.15 K (kcal/mol): -1730.38116786
Atomization free energy at 298.15 K (kcal/mol): -1588.050831498