Molecule SMILES: CCOCCC(=O)N
Rotational constants A, B, C (GHz): 7.47448, 0.70993, 0.65944
Dipole moment mu (Debye): 2.5774
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1688.8154
Zero-point vibrational energy (Hartree): 0.162961
Internal energy at 0 K (Hartree): -402.232238
Internal energy at 298.15 K (Hartree): -402.221922
Enthalpy at 298.15 K (Hartree): -402.220978
Free energy at 298.15 K (Hartree): -402.269877
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1745.9534312041
Atomization energy at 298.15 K (kcal/mol): -1756.365688041
Atomization enthalpy at 298.15 K (kcal/mol): -1767.035223568
Atomization free energy at 298.15 K (kcal/mol): -1622.194851206