Molecule SMILES: OC12CC1C(CC=O)C2
Rotational constants A, B, C (GHz): 4.22409, 0.86009, 0.8078
Dipole moment mu (Debye): 2.0733
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1428.8556
Zero-point vibrational energy (Hartree): 0.157392
Internal energy at 0 K (Hartree): -422.999362
Internal energy at 298.15 K (Hartree): -422.990361
Enthalpy at 298.15 K (Hartree): -422.989416
Free energy at 298.15 K (Hartree): -423.033944
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1844.9203856301
Atomization energy at 298.15 K (kcal/mol): -1856.15907182
Atomization enthalpy at 298.15 K (kcal/mol): -1866.827352329
Atomization free energy at 298.15 K (kcal/mol): -1717.1099800191