Molecule SMILES: CCOC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.55397, 0.76965, 0.69938
Dipole moment mu (Debye): 3.5799
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1611.4033
Zero-point vibrational energy (Hartree): 0.146165
Internal energy at 0 K (Hartree): -476.300645
Internal energy at 298.15 K (Hartree): -476.290744
Enthalpy at 298.15 K (Hartree): -476.289799
Free energy at 298.15 K (Hartree): -476.337049
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -1748.6981555701
Atomization energy at 298.15 K (kcal/mol): -1758.482275898
Atomization enthalpy at 298.15 K (kcal/mol): -1768.557560402
Atomization free energy at 298.15 K (kcal/mol): -1628.152421652