Molecule SMILES: CN1CCC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.15327, 1.45681, 1.28552
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1101.0486
Zero-point vibrational energy (Hartree): 0.144537
Internal energy at 0 K (Hartree): -439.070209
Internal energy at 298.15 K (Hartree): -439.060699
Enthalpy at 298.15 K (Hartree): -439.059755
Free energy at 298.15 K (Hartree): -439.104819
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1740.773344409
Atomization energy at 298.15 K (kcal/mol): -1750.8034482651
Atomization enthalpy at 298.15 K (kcal/mol): -1760.879360278
Atomization free energy at 298.15 K (kcal/mol): -1619.3578830171