Molecule SMILES: OC12CC1N1CC(=O)C21
Rotational constants A, B, C (GHz): 3.00638, 1.52843, 1.28234
Dipole moment mu (Debye): 1.9672
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 993.2268
Zero-point vibrational energy (Hartree): 0.123428
Internal energy at 0 K (Hartree): -437.815909
Internal energy at 298.15 K (Hartree): -437.808494
Enthalpy at 298.15 K (Hartree): -437.80755
Free energy at 298.15 K (Hartree): -437.847648
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1581.540425623
Atomization energy at 298.15 K (kcal/mol): -1591.108055346
Atomization enthalpy at 298.15 K (kcal/mol): -1599.997975349
Atomization free energy at 298.15 K (kcal/mol): -1471.694347664