Molecule SMILES: CN1CC2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.75597, 1.73873, 1.28296
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1010.5512
Zero-point vibrational energy (Hartree): 0.149644
Internal energy at 0 K (Hartree): -439.102315
Internal energy at 298.15 K (Hartree): -439.094621
Enthalpy at 298.15 K (Hartree): -439.093676
Free energy at 298.15 K (Hartree): -439.134488
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1760.920148363
Atomization energy at 298.15 K (kcal/mol): -1772.0898085631
Atomization enthalpy at 298.15 K (kcal/mol): -1782.165093067
Atomization free energy at 298.15 K (kcal/mol): -1637.975447538