Molecule SMILES: CN1CCC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.93681, 1.27434, 0.94424
Dipole moment mu (Debye): 3.2121
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1255.8304
Zero-point vibrational energy (Hartree): 0.171327
Internal energy at 0 K (Hartree): -440.303072
Internal energy at 298.15 K (Hartree): -440.294359
Enthalpy at 298.15 K (Hartree): -440.293415
Free energy at 298.15 K (Hartree): -440.336239
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1886.554352762
Atomization energy at 298.15 K (kcal/mol): -1898.861686779
Atomization enthalpy at 298.15 K (kcal/mol): -1910.123590802
Atomization free energy at 298.15 K (kcal/mol): -1750.862434111