Molecule SMILES: O=CC12CCN1CC2
Rotational constants A, B, C (GHz): 3.49293, 1.92691, 1.54182
Dipole moment mu (Debye): 2.9244
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 864.0262
Zero-point vibrational energy (Hartree): 0.142323
Internal energy at 0 K (Hartree): -363.823545
Internal energy at 298.15 K (Hartree): -363.816211
Enthalpy at 298.15 K (Hartree): -363.815266
Free energy at 298.15 K (Hartree): -363.855742
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1626.5133681441
Atomization energy at 298.15 K (kcal/mol): -1637.0203788401
Atomization enthalpy at 298.15 K (kcal/mol): -1646.503294848
Atomization free energy at 298.15 K (kcal/mol): -1512.966869612