Molecule SMILES: C(CCO)CC(=O)N
Rotational constants A, B, C (GHz): 7.45046, 0.64691, 0.60722
Dipole moment mu (Debye): 2.1901
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1769.5945
Zero-point vibrational energy (Hartree): 0.163651
Internal energy at 0 K (Hartree): -402.234027
Internal energy at 298.15 K (Hartree): -402.223783
Enthalpy at 298.15 K (Hartree): -402.222839
Free energy at 298.15 K (Hartree): -402.270966
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1747.0760448051
Atomization energy at 298.15 K (kcal/mol): -1757.53348229
Atomization enthalpy at 298.15 K (kcal/mol): -1768.203017817
Atomization free energy at 298.15 K (kcal/mol): -1622.878208507