Molecule SMILES: CCOC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.40136, 0.80218, 0.68728
Dipole moment mu (Debye): 1.7485
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1650.2276
Zero-point vibrational energy (Hartree): 0.145621
Internal energy at 0 K (Hartree): -476.288697
Internal energy at 298.15 K (Hartree): -476.278282
Enthalpy at 298.15 K (Hartree): -476.277338
Free energy at 298.15 K (Hartree): -476.325644
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1741.2006780381
Atomization energy at 298.15 K (kcal/mol): -1750.66225874
Atomization enthalpy at 298.15 K (kcal/mol): -1760.738170753
Atomization free energy at 298.15 K (kcal/mol): -1620.9956815071