Molecule SMILES: COC12CC1NCC2=O
Rotational constants A, B, C (GHz): 2.66927, 1.60476, 1.15542
Dipole moment mu (Debye): 1.8088
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1081.3863
Zero-point vibrational energy (Hartree): 0.147608
Internal energy at 0 K (Hartree): -439.067855
Internal energy at 298.15 K (Hartree): -439.059425
Enthalpy at 298.15 K (Hartree): -439.05848
Free energy at 298.15 K (Hartree): -439.100832
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1739.2961882231
Atomization energy at 298.15 K (kcal/mol): -1750.004001799
Atomization enthalpy at 298.15 K (kcal/mol): -1760.079286303
Atomization free energy at 298.15 K (kcal/mol): -1616.856004634