Molecule SMILES: CN1CCC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.62009, 1.36249, 1.07495
Dipole moment mu (Debye): 3.1347
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1162.9903
Zero-point vibrational energy (Hartree): 0.147803
Internal energy at 0 K (Hartree): -439.145474
Internal energy at 298.15 K (Hartree): -439.136493
Enthalpy at 298.15 K (Hartree): -439.135549
Free energy at 298.15 K (Hartree): -439.180078
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1788.002809294
Atomization energy at 298.15 K (kcal/mol): -1798.364865411
Atomization enthalpy at 298.15 K (kcal/mol): -1808.440777424
Atomization free energy at 298.15 K (kcal/mol): -1666.583582848