Molecule SMILES: CN1CCC(CO)C1=O
Rotational constants A, B, C (GHz): 2.79949, 1.30368, 0.9331
Dipole moment mu (Debye): 4.941
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1268.041
Zero-point vibrational energy (Hartree): 0.172537
Internal energy at 0 K (Hartree): -440.33744
Internal energy at 298.15 K (Hartree): -440.328408
Enthalpy at 298.15 K (Hartree): -440.327464
Free energy at 298.15 K (Hartree): -440.371338
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1908.1205820741
Atomization energy at 298.15 K (kcal/mol): -1920.2277407201
Atomization enthalpy at 298.15 K (kcal/mol): -1931.489644743
Atomization free energy at 298.15 K (kcal/mol): -1772.887372502