Molecule SMILES: OC1CCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.2407, 1.83585, 1.12907
Dipole moment mu (Debye): 4.8441
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1072.8812
Zero-point vibrational energy (Hartree): 0.148056
Internal energy at 0 K (Hartree): -439.084585
Internal energy at 298.15 K (Hartree): -439.076259
Enthalpy at 298.15 K (Hartree): -439.075315
Free energy at 298.15 K (Hartree): -439.117537
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1749.7944137931
Atomization energy at 298.15 K (kcal/mol): -1760.5674883051
Atomization enthalpy at 298.15 K (kcal/mol): -1770.643400318
Atomization free energy at 298.15 K (kcal/mol): -1627.338542479