Molecule SMILES: OC1(C=O)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.78928, 1.43015, 1.28931
Dipole moment mu (Debye): 1.4638
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 981.8151
Zero-point vibrational energy (Hartree): 0.124646
Internal energy at 0 K (Hartree): -437.8335
Internal energy at 298.15 K (Hartree): -437.826387
Enthalpy at 298.15 K (Hartree): -437.825443
Free energy at 298.15 K (Hartree): -437.864926
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1592.5789364421
Atomization energy at 298.15 K (kcal/mol): -1602.3360738831
Atomization enthalpy at 298.15 K (kcal/mol): -1611.225993886
Atomization free energy at 298.15 K (kcal/mol): -1482.536448166