Molecule SMILES: OC12CC1N(CC=O)C2
Rotational constants A, B, C (GHz): 4.89257, 0.83813, 0.78672
Dipole moment mu (Debye): 2.9319
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1431.9822
Zero-point vibrational energy (Hartree): 0.145175
Internal energy at 0 K (Hartree): -439.030193
Internal energy at 298.15 K (Hartree): -439.021313
Enthalpy at 298.15 K (Hartree): -439.020369
Free energy at 298.15 K (Hartree): -439.064493
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1715.662944265
Atomization energy at 298.15 K (kcal/mol): -1726.0883787911
Atomization enthalpy at 298.15 K (kcal/mol): -1736.164290804
Atomization free energy at 298.15 K (kcal/mol): -1594.052955083