Molecule SMILES: CCOC(=O)C(N)CO
Rotational constants A, B, C (GHz): 2.95148, 0.84111, 0.70133
Dipole moment mu (Debye): 2.6238
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1645.2538
Zero-point vibrational energy (Hartree): 0.169646
Internal energy at 0 K (Hartree): -477.451161
Internal energy at 298.15 K (Hartree): -477.440554
Enthalpy at 298.15 K (Hartree): -477.43961
Free energy at 298.15 K (Hartree): -477.48812
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1842.8056803001
Atomization energy at 298.15 K (kcal/mol): -1853.923884762
Atomization enthalpy at 298.15 K (kcal/mol): -1865.185788785
Atomization free energy at 298.15 K (kcal/mol): -1709.237252105