Molecule SMILES: CCOC(=O)C1NC1C
Rotational constants A, B, C (GHz): 2.42607, 1.08903, 0.88976
Dipole moment mu (Debye): 1.581
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1412.7603
Zero-point vibrational energy (Hartree): 0.169444
Internal energy at 0 K (Hartree): -440.298883
Internal energy at 298.15 K (Hartree): -440.28887
Enthalpy at 298.15 K (Hartree): -440.287926
Free energy at 298.15 K (Hartree): -440.334886
Heat capacity at 298.15 K (cal/mol K): 35.402
Atomization energy at 0 K (kcal/mol): -1883.9257175611
Atomization energy at 298.15 K (kcal/mol): -1895.417289878
Atomization enthalpy at 298.15 K (kcal/mol): -1906.6791939011
Atomization free energy at 298.15 K (kcal/mol): -1750.013414434