Molecule SMILES: CCOC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.80874, 1.19687, 1.00337
Dipole moment mu (Debye): 2.3139
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1182.5232
Zero-point vibrational energy (Hartree): 0.141257
Internal energy at 0 K (Hartree): -401.011698
Internal energy at 298.15 K (Hartree): -401.003107
Enthalpy at 298.15 K (Hartree): -401.002163
Free energy at 298.15 K (Hartree): -401.045796
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1607.9052162581
Atomization energy at 298.15 K (kcal/mol): -1617.622820632
Atomization enthalpy at 298.15 K (kcal/mol): -1627.106364149
Atomization free energy at 298.15 K (kcal/mol): -1495.295588663