Molecule SMILES: COCC(OC)C1CN1
Rotational constants A, B, C (GHz): 2.73433, 0.97113, 0.78327
Dipole moment mu (Debye): 2.1262
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1533.0614
Zero-point vibrational energy (Hartree): 0.192545
Internal energy at 0 K (Hartree): -441.429312
Internal energy at 298.15 K (Hartree): -441.418709
Enthalpy at 298.15 K (Hartree): -441.417764
Free energy at 298.15 K (Hartree): -441.46579
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1965.4284690081
Atomization energy at 298.15 K (kcal/mol): -1978.326916503
Atomization enthalpy at 298.15 K (kcal/mol): -1990.774185027
Atomization free energy at 298.15 K (kcal/mol): -1818.443270884