Molecule SMILES: OCCOCCOC=N
Rotational constants A, B, C (GHz): 2.44787, 0.80954, 0.68241
Dipole moment mu (Debye): 2.6174
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1684.0347
Zero-point vibrational energy (Hartree): 0.169108
Internal energy at 0 K (Hartree): -477.398519
Internal energy at 298.15 K (Hartree): -477.38809
Enthalpy at 298.15 K (Hartree): -477.387146
Free energy at 298.15 K (Hartree): -477.436064
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -1809.7723515221
Atomization energy at 298.15 K (kcal/mol): -1821.002252586
Atomization enthalpy at 298.15 K (kcal/mol): -1832.264156609
Atomization free energy at 298.15 K (kcal/mol): -1676.571643601