Molecule SMILES: NC(=O)C12CC3OC1C23
Rotational constants A, B, C (GHz): 3.76502, 1.36012, 1.16111
Dipole moment mu (Debye): 3.2745
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1041.3671
Zero-point vibrational energy (Hartree): 0.124564
Internal energy at 0 K (Hartree): -437.848748
Internal energy at 298.15 K (Hartree): -437.841137
Enthalpy at 298.15 K (Hartree): -437.840192
Free energy at 298.15 K (Hartree): -437.881102
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1602.147193674
Atomization energy at 298.15 K (kcal/mol): -1611.5918316331
Atomization enthalpy at 298.15 K (kcal/mol): -1620.481124127
Atomization free energy at 298.15 K (kcal/mol): -1492.68703375