Molecule SMILES: CCOC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.53664, 1.20067, 0.96079
Dipole moment mu (Debye): 1.8293
Isotropic polarizability alpha (Bohr^3): 59.38
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1175.011
Zero-point vibrational energy (Hartree): 0.117284
Internal energy at 0 K (Hartree): -437.003342
Internal energy at 298.15 K (Hartree): -436.994438
Enthalpy at 298.15 K (Hartree): -436.993494
Free energy at 298.15 K (Hartree): -437.037837
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1466.3285182051
Atomization energy at 298.15 K (kcal/mol): -1474.071979265
Atomization enthalpy at 298.15 K (kcal/mol): -1482.369530772
Atomization free energy at 298.15 K (kcal/mol): -1367.082949783