Molecule SMILES: OC12CCC(NC1)C2=O
Rotational constants A, B, C (GHz): 2.25112, 1.82515, 1.66027
Dipole moment mu (Debye): 1.5264
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 937.5007
Zero-point vibrational energy (Hartree): 0.150011
Internal energy at 0 K (Hartree): -439.097924
Internal energy at 298.15 K (Hartree): -439.09029
Enthalpy at 298.15 K (Hartree): -439.089346
Free energy at 298.15 K (Hartree): -439.129736
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1758.164756344
Atomization energy at 298.15 K (kcal/mol): -1769.372067084
Atomization enthalpy at 298.15 K (kcal/mol): -1779.447979097
Atomization free energy at 298.15 K (kcal/mol): -1634.9935247701