Molecule SMILES: CC(=O)CCOC(=O)N
Rotational constants A, B, C (GHz): 5.12438, 0.62881, 0.56612
Dipole moment mu (Debye): 4.9082
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1889.663
Zero-point vibrational energy (Hartree): 0.144537
Internal energy at 0 K (Hartree): -476.290721
Internal energy at 298.15 K (Hartree): -476.280105
Enthalpy at 298.15 K (Hartree): -476.279161
Free energy at 298.15 K (Hartree): -476.329015
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1742.4707562541
Atomization energy at 298.15 K (kcal/mol): -1751.806207647
Atomization enthalpy at 298.15 K (kcal/mol): -1761.88211966
Atomization free energy at 298.15 K (kcal/mol): -1623.1110143461