Molecule SMILES: CCOCC(C)NC=O
Rotational constants A, B, C (GHz): 3.33982, 0.71139, 0.65851
Dipole moment mu (Debye): 4.2515
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1797.8051
Zero-point vibrational energy (Hartree): 0.192071
Internal energy at 0 K (Hartree): -441.513864
Internal energy at 298.15 K (Hartree): -441.502819
Enthalpy at 298.15 K (Hartree): -441.501874
Free energy at 298.15 K (Hartree): -441.551787
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -2018.4856099761
Atomization energy at 298.15 K (kcal/mol): -2031.1066984931
Atomization enthalpy at 298.15 K (kcal/mol): -2043.553967017
Atomization free energy at 298.15 K (kcal/mol): -1872.4071623571