Molecule SMILES: CCOCCC(=N)OC
Rotational constants A, B, C (GHz): 6.7485, 0.51658, 0.48714
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 2293.7546
Zero-point vibrational energy (Hartree): 0.191698
Internal energy at 0 K (Hartree): -441.485665
Internal energy at 298.15 K (Hartree): -441.474552
Enthalpy at 298.15 K (Hartree): -441.473608
Free energy at 298.15 K (Hartree): -441.523406
Heat capacity at 298.15 K (cal/mol K): 38.074
Atomization energy at 0 K (kcal/mol): -2000.7904836851
Atomization energy at 298.15 K (kcal/mol): -2013.36890159
Atomization enthalpy at 298.15 K (kcal/mol): -2025.816797623
Atomization free energy at 298.15 K (kcal/mol): -1854.5978294281