Molecule SMILES: CC1OC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.21045, 1.97326, 1.45667
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 980.0112
Zero-point vibrational energy (Hartree): 0.160696
Internal energy at 0 K (Hartree): -423.063428
Internal energy at 298.15 K (Hartree): -423.055893
Enthalpy at 298.15 K (Hartree): -423.054949
Free energy at 298.15 K (Hartree): -423.095242
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1885.1223772241
Atomization energy at 298.15 K (kcal/mol): -1897.2809916081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.949899626
Atomization free energy at 298.15 K (kcal/mol): -1755.5750267011