Molecule SMILES: CN=COC1COC1
Rotational constants A, B, C (GHz): 8.76821, 0.82459, 0.79401
Dipole moment mu (Debye): 2.7444
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1435.4256
Zero-point vibrational energy (Hartree): 0.140623
Internal energy at 0 K (Hartree): -400.962947
Internal energy at 298.15 K (Hartree): -400.954383
Enthalpy at 298.15 K (Hartree): -400.953438
Free energy at 298.15 K (Hartree): -400.997817
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1577.313524999
Atomization energy at 298.15 K (kcal/mol): -1587.048072116
Atomization enthalpy at 298.15 K (kcal/mol): -1596.530988124
Atomization free energy at 298.15 K (kcal/mol): -1465.188334352