Molecule SMILES: CN1CC1C(O)CC=O
Rotational constants A, B, C (GHz): 3.3864, 0.81053, 0.73862
Dipole moment mu (Debye): 2.2529
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1569.1683
Zero-point vibrational energy (Hartree): 0.167737
Internal energy at 0 K (Hartree): -440.251386
Internal energy at 298.15 K (Hartree): -440.241121
Enthalpy at 298.15 K (Hartree): -440.240177
Free energy at 298.15 K (Hartree): -440.287631
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1854.1209225881
Atomization energy at 298.15 K (kcal/mol): -1865.4543626371
Atomization enthalpy at 298.15 K (kcal/mol): -1876.71626666
Atomization free energy at 298.15 K (kcal/mol): -1720.360476639