Molecule SMILES: CN(C)C12COC1C2O
Rotational constants A, B, C (GHz): 2.71277, 1.34699, 1.10365
Dipole moment mu (Debye): 1.9592
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1177.4587
Zero-point vibrational energy (Hartree): 0.169331
Internal energy at 0 K (Hartree): -440.212013
Internal energy at 298.15 K (Hartree): -440.202769
Enthalpy at 298.15 K (Hartree): -440.201825
Free energy at 298.15 K (Hartree): -440.245746
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1829.4140107311
Atomization energy at 298.15 K (kcal/mol): -1841.388137469
Atomization enthalpy at 298.15 K (kcal/mol): -1852.650041492
Atomization free energy at 298.15 K (kcal/mol): -1694.077262174