Molecule SMILES: CCOC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.70167, 1.19222, 0.95762
Dipole moment mu (Debye): 3.4957
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1240.2973
Zero-point vibrational energy (Hartree): 0.163243
Internal energy at 0 K (Hartree): -402.236691
Internal energy at 298.15 K (Hartree): -402.226778
Enthalpy at 298.15 K (Hartree): -402.225834
Free energy at 298.15 K (Hartree): -402.272217
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -1748.7477287811
Atomization energy at 298.15 K (kcal/mol): -1759.412871745
Atomization enthalpy at 298.15 K (kcal/mol): -1770.082407272
Atomization free energy at 298.15 K (kcal/mol): -1623.663222266