Molecule SMILES: CN(CCO)C1COC1
Rotational constants A, B, C (GHz): 2.95965, 0.91906, 0.86521
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1452.8415
Zero-point vibrational energy (Hartree): 0.193844
Internal energy at 0 K (Hartree): -441.432333
Internal energy at 298.15 K (Hartree): -441.422418
Enthalpy at 298.15 K (Hartree): -441.421474
Free energy at 298.15 K (Hartree): -441.468509
Heat capacity at 298.15 K (cal/mol K): 35.695
Atomization energy at 0 K (kcal/mol): -1967.3241736971
Atomization energy at 298.15 K (kcal/mol): -1980.654347384
Atomization enthalpy at 298.15 K (kcal/mol): -1993.102243417
Atomization free energy at 298.15 K (kcal/mol): -1820.149467855