Molecule SMILES: O=CN1CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.36413, 1.2467, 1.1652
Dipole moment mu (Debye): 3.7088
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1080.0323
Zero-point vibrational energy (Hartree): 0.125384
Internal energy at 0 K (Hartree): -437.898154
Internal energy at 298.15 K (Hartree): -437.890724
Enthalpy at 298.15 K (Hartree): -437.88978
Free energy at 298.15 K (Hartree): -437.931234
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1633.149903328
Atomization energy at 298.15 K (kcal/mol): -1642.708120416
Atomization enthalpy at 298.15 K (kcal/mol): -1651.598040419
Atomization free energy at 298.15 K (kcal/mol): -1524.1453149381