Molecule SMILES: COC1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.47971, 0.99195, 0.84901
Dipole moment mu (Debye): 4.4833
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1342.1971
Zero-point vibrational energy (Hartree): 0.147738
Internal energy at 0 K (Hartree): -476.216824
Internal energy at 298.15 K (Hartree): -476.20791
Enthalpy at 298.15 K (Hartree): -476.206965
Free energy at 298.15 K (Hartree): -476.251496
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1696.0997236811
Atomization energy at 298.15 K (kcal/mol): -1706.503195392
Atomization enthalpy at 298.15 K (kcal/mol): -1716.578479896
Atomization free energy at 298.15 K (kcal/mol): -1574.467144175