Molecule SMILES: CN(C)C(=O)COC
Rotational constants A, B, C (GHz): 4.36851, 1.11204, 0.90664
Dipole moment mu (Debye): 4.3306
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1301.3433
Zero-point vibrational energy (Hartree): 0.162636
Internal energy at 0 K (Hartree): -402.205786
Internal energy at 298.15 K (Hartree): -402.195551
Enthalpy at 298.15 K (Hartree): -402.194607
Free energy at 298.15 K (Hartree): -402.242609
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1729.354563136
Atomization energy at 298.15 K (kcal/mol): -1739.8176482021
Atomization enthalpy at 298.15 K (kcal/mol): -1750.487183729
Atomization free energy at 298.15 K (kcal/mol): -1605.0839357941