Molecule SMILES: CCOC(=O)N
Rotational constants A, B, C (GHz): 8.98436, 2.12697, 1.75865
Dipole moment mu (Debye): 2.4228
Isotropic polarizability alpha (Bohr^3): 46.82
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 686.248
Zero-point vibrational energy (Hartree): 0.107556
Internal energy at 0 K (Hartree): -323.6788
Internal energy at 298.15 K (Hartree): -323.671741
Enthalpy at 298.15 K (Hartree): -323.670797
Free energy at 298.15 K (Hartree): -323.710041
Heat capacity at 298.15 K (cal/mol K): 24.01
Atomization energy at 0 K (kcal/mol): -1207.0474469861
Atomization energy at 298.15 K (kcal/mol): -1214.170929154
Atomization enthalpy at 298.15 K (kcal/mol): -1221.283743669
Atomization free energy at 298.15 K (kcal/mol): -1124.27022476