Molecule SMILES: CN1CC2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.88505, 1.35611, 1.04837
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1163.2909
Zero-point vibrational energy (Hartree): 0.146408
Internal energy at 0 K (Hartree): -439.045732
Internal energy at 298.15 K (Hartree): -439.037057
Enthalpy at 298.15 K (Hartree): -439.036113
Free energy at 298.15 K (Hartree): -439.079265
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1725.413806616
Atomization energy at 298.15 K (kcal/mol): -1735.9678804871
Atomization enthalpy at 298.15 K (kcal/mol): -1746.0437925
Atomization free energy at 298.15 K (kcal/mol): -1603.3225180311