Molecule SMILES: CC(O)C1C(CO)N1C
Rotational constants A, B, C (GHz): 2.4571, 1.06706, 0.86696
Dipole moment mu (Debye): 1.2121
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1419.1038
Zero-point vibrational energy (Hartree): 0.191395
Internal energy at 0 K (Hartree): -441.437984
Internal energy at 298.15 K (Hartree): -441.427033
Enthalpy at 298.15 K (Hartree): -441.426089
Free energy at 298.15 K (Hartree): -441.474224
Heat capacity at 298.15 K (cal/mol K): 39.487
Atomization energy at 0 K (kcal/mol): -1970.870227056
Atomization energy at 298.15 K (kcal/mol): -1983.5503014191
Atomization enthalpy at 298.15 K (kcal/mol): -1995.998197452
Atomization free energy at 298.15 K (kcal/mol): -1823.73568179