Molecule SMILES: OC12CC3(OC1C23)C=O
Rotational constants A, B, C (GHz): 3.67871, 1.31681, 1.1429
Dipole moment mu (Debye): 2.742
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1043.5671
Zero-point vibrational energy (Hartree): 0.110239
Internal energy at 0 K (Hartree): -457.688009
Internal energy at 298.15 K (Hartree): -457.680322
Enthalpy at 298.15 K (Hartree): -457.679378
Free energy at 298.15 K (Hartree): -457.720464
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1513.5529630181
Atomization energy at 298.15 K (kcal/mol): -1522.061357549
Atomization enthalpy at 298.15 K (kcal/mol): -1530.358281547
Atomization free energy at 298.15 K (kcal/mol): -1410.893745636