Molecule SMILES: CCOC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.13194, 1.20927, 0.95792
Dipole moment mu (Debye): 2.3149
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1251.8269
Zero-point vibrational energy (Hartree): 0.163416
Internal energy at 0 K (Hartree): -402.245041
Internal energy at 298.15 K (Hartree): -402.2349
Enthalpy at 298.15 K (Hartree): -402.233956
Free energy at 298.15 K (Hartree): -402.281248
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1753.9874289311
Atomization energy at 298.15 K (kcal/mol): -1764.509499843
Atomization enthalpy at 298.15 K (kcal/mol): -1775.17903537
Atomization free energy at 298.15 K (kcal/mol): -1629.330256045