Molecule SMILES: CC1C(O)C11COCO1
Rotational constants A, B, C (GHz): 2.8284, 1.23347, 1.18695
Dipole moment mu (Debye): 2.3062
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1154.0857
Zero-point vibrational energy (Hartree): 0.158436
Internal energy at 0 K (Hartree): -460.136616
Internal energy at 298.15 K (Hartree): -460.127624
Enthalpy at 298.15 K (Hartree): -460.12668
Free energy at 298.15 K (Hartree): -460.170628
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -1794.3726531531
Atomization energy at 298.15 K (kcal/mol): -1805.6163594151
Atomization enthalpy at 298.15 K (kcal/mol): -1816.285267433
Atomization free energy at 298.15 K (kcal/mol): -1665.9485437401