Molecule SMILES: OC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.14708, 1.74368, 1.60084
Dipole moment mu (Debye): 2.1523
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 833.5995
Zero-point vibrational energy (Hartree): 0.131809
Internal energy at 0 K (Hartree): -383.741744
Internal energy at 298.15 K (Hartree): -383.735161
Enthalpy at 298.15 K (Hartree): -383.734217
Free energy at 298.15 K (Hartree): -383.772217
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1587.45344293
Atomization energy at 298.15 K (kcal/mol): -1597.5431601411
Atomization enthalpy at 298.15 K (kcal/mol): -1606.433707653
Atomization free energy at 298.15 K (kcal/mol): -1479.562683015