Molecule SMILES: OC1CN2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.37065, 1.60365, 1.06391
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1116.2935
Zero-point vibrational energy (Hartree): 0.148357
Internal energy at 0 K (Hartree): -439.076621
Internal energy at 298.15 K (Hartree): -439.068557
Enthalpy at 298.15 K (Hartree): -439.067613
Free energy at 298.15 K (Hartree): -439.109285
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1744.796932117
Atomization energy at 298.15 K (kcal/mol): -1755.7344139871
Atomization enthalpy at 298.15 K (kcal/mol): -1765.810326
Atomization free energy at 298.15 K (kcal/mol): -1622.1603382111