Molecule SMILES: NC(=O)C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.35865, 1.34084, 1.25521
Dipole moment mu (Debye): 2.8643
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1034.7999
Zero-point vibrational energy (Hartree): 0.124875
Internal energy at 0 K (Hartree): -437.847849
Internal energy at 298.15 K (Hartree): -437.840257
Enthalpy at 298.15 K (Hartree): -437.839313
Free energy at 298.15 K (Hartree): -437.880323
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1601.583063083
Atomization energy at 298.15 K (kcal/mol): -1611.039623713
Atomization enthalpy at 298.15 K (kcal/mol): -1619.929543716
Atomization free energy at 298.15 K (kcal/mol): -1492.198204239