Molecule SMILES: OC12CC1C(C=O)C=C2
Rotational constants A, B, C (GHz): 3.74782, 1.22762, 1.09627
Dipole moment mu (Debye): 1.7569
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1109.6378
Zero-point vibrational energy (Hartree): 0.134875
Internal energy at 0 K (Hartree): -421.821044
Internal energy at 298.15 K (Hartree): -421.81287
Enthalpy at 298.15 K (Hartree): -421.811926
Free energy at 298.15 K (Hartree): -421.854038
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1733.366855682
Atomization energy at 298.15 K (kcal/mol): -1743.347386327
Atomization enthalpy at 298.15 K (kcal/mol): -1752.8303023351
Atomization free energy at 298.15 K (kcal/mol): -1617.930927551