Molecule SMILES: CCOCC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.87965, 0.66726, 0.62329
Dipole moment mu (Debye): 4.1539
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1814.7309
Zero-point vibrational energy (Hartree): 0.169569
Internal energy at 0 K (Hartree): -440.30377
Internal energy at 298.15 K (Hartree): -440.293934
Enthalpy at 298.15 K (Hartree): -440.29299
Free energy at 298.15 K (Hartree): -440.340013
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -1886.9923540441
Atomization energy at 298.15 K (kcal/mol): -1898.5949954541
Atomization enthalpy at 298.15 K (kcal/mol): -1909.856899477
Atomization free energy at 298.15 K (kcal/mol): -1753.2306530771