Molecule SMILES: CC(O)C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.32049, 1.25701, 1.09137
Dipole moment mu (Debye): 2.614
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1174.3149
Zero-point vibrational energy (Hartree): 0.170103
Internal energy at 0 K (Hartree): -403.055138
Internal energy at 298.15 K (Hartree): -403.046534
Enthalpy at 298.15 K (Hartree): -403.04559
Free energy at 298.15 K (Hartree): -403.088252
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1867.6493891191
Atomization energy at 298.15 K (kcal/mol): -1880.025749126
Atomization enthalpy at 298.15 K (kcal/mol): -1891.287653149
Atomization free energy at 298.15 K (kcal/mol): -1732.180236163