Molecule SMILES: CCOCC(=O)N1CC1
Rotational constants A, B, C (GHz): 2.73029, 0.98737, 0.89343
Dipole moment mu (Debye): 2.1242
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1426.4613
Zero-point vibrational energy (Hartree): 0.169269
Internal energy at 0 K (Hartree): -440.270687
Internal energy at 298.15 K (Hartree): -440.260686
Enthalpy at 298.15 K (Hartree): -440.259742
Free energy at 298.15 K (Hartree): -440.307112
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1866.2324737971
Atomization energy at 298.15 K (kcal/mol): -1877.7315762221
Atomization enthalpy at 298.15 K (kcal/mol): -1888.993480245
Atomization free energy at 298.15 K (kcal/mol): -1732.584979468