Molecule SMILES: COCC1COC(=N)C1
Rotational constants A, B, C (GHz): 3.6821, 0.86902, 0.84351
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1465.1368
Zero-point vibrational energy (Hartree): 0.171456
Internal energy at 0 K (Hartree): -440.297379
Internal energy at 298.15 K (Hartree): -440.288252
Enthalpy at 298.15 K (Hartree): -440.287308
Free energy at 298.15 K (Hartree): -440.332115
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1882.9819440251
Atomization energy at 298.15 K (kcal/mol): -1895.029489316
Atomization enthalpy at 298.15 K (kcal/mol): -1906.291393339
Atomization free energy at 298.15 K (kcal/mol): -1748.274586995