Molecule SMILES: CCOC(=O)NC(C)C
Rotational constants A, B, C (GHz): 3.99675, 0.69545, 0.65973
Dipole moment mu (Debye): 2.2669
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1848.5226
Zero-point vibrational energy (Hartree): 0.191754
Internal energy at 0 K (Hartree): -441.546059
Internal energy at 298.15 K (Hartree): -441.53478
Enthalpy at 298.15 K (Hartree): -441.533836
Free energy at 298.15 K (Hartree): -441.584324
Heat capacity at 298.15 K (cal/mol K): 39.192
Atomization energy at 0 K (kcal/mol): -2038.6882622311
Atomization energy at 298.15 K (kcal/mol): -2051.1625136421
Atomization enthalpy at 298.15 K (kcal/mol): -2063.610409675
Atomization free energy at 298.15 K (kcal/mol): -1892.82442269