Molecule SMILES: C1CC2(C1)CCC2=O
Rotational constants A, B, C (GHz): 3.32087, 1.90686, 1.52776
Dipole moment mu (Debye): 2.5983
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 897.6033
Zero-point vibrational energy (Hartree): 0.153781
Internal energy at 0 K (Hartree): -347.805329
Internal energy at 298.15 K (Hartree): -347.797695
Enthalpy at 298.15 K (Hartree): -347.796751
Free energy at 298.15 K (Hartree): -347.838268
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1763.686835544
Atomization energy at 298.15 K (kcal/mol): -1774.894773793
Atomization enthalpy at 298.15 K (kcal/mol): -1784.9713133149
Atomization free energy at 298.15 K (kcal/mol): -1644.228574723