Molecule SMILES: CC1(O)C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.57126, 1.51801, 1.23423
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1052.0981
Zero-point vibrational energy (Hartree): 0.13284
Internal energy at 0 K (Hartree): -458.946617
Internal energy at 298.15 K (Hartree): -458.937536
Enthalpy at 298.15 K (Hartree): -458.936592
Free energy at 298.15 K (Hartree): -458.979995
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1675.4891905761
Atomization energy at 298.15 K (kcal/mol): -1684.8999430491
Atomization enthalpy at 298.15 K (kcal/mol): -1694.382859057
Atomization free energy at 298.15 K (kcal/mol): -1560.038202229