Molecule SMILES: CN1C2CC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.55527, 1.69583, 1.29955
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1019.9982
Zero-point vibrational energy (Hartree): 0.146458
Internal energy at 0 K (Hartree): -401.887703
Internal energy at 298.15 K (Hartree): -401.879625
Enthalpy at 298.15 K (Hartree): -401.878681
Free energy at 298.15 K (Hartree): -401.920462
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1762.925039618
Atomization energy at 298.15 K (kcal/mol): -1773.854363871
Atomization enthalpy at 298.15 K (kcal/mol): -1783.930275884
Atomization free energy at 298.15 K (kcal/mol): -1640.604082739