Molecule SMILES: COCCOC(=N)OC
Rotational constants A, B, C (GHz): 4.36717, 0.64906, 0.59126
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1926.3449
Zero-point vibrational energy (Hartree): 0.168418
Internal energy at 0 K (Hartree): -477.410883
Internal energy at 298.15 K (Hartree): -477.400249
Enthalpy at 298.15 K (Hartree): -477.399304
Free energy at 298.15 K (Hartree): -477.448173
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -1817.5308727981
Atomization energy at 298.15 K (kcal/mol): -1828.632134517
Atomization enthalpy at 298.15 K (kcal/mol): -1839.893411031
Atomization free energy at 298.15 K (kcal/mol): -1684.170150082