Molecule SMILES: OC12CC(=O)N3CC1C23
Rotational constants A, B, C (GHz): 3.12098, 1.70991, 1.30448
Dipole moment mu (Debye): 4.1284
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 948.0781
Zero-point vibrational energy (Hartree): 0.124869
Internal energy at 0 K (Hartree): -437.853075
Internal energy at 298.15 K (Hartree): -437.846046
Enthalpy at 298.15 K (Hartree): -437.845101
Free energy at 298.15 K (Hartree): -437.884322
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1604.862425117
Atomization energy at 298.15 K (kcal/mol): -1614.672273314
Atomization enthalpy at 298.15 K (kcal/mol): -1623.561565808
Atomization free energy at 298.15 K (kcal/mol): -1494.7076127301