Molecule SMILES: CC12OC1C1C(CO)C21
Rotational constants A, B, C (GHz): 3.60562, 1.07986, 1.03993
Dipole moment mu (Debye): 2.8809
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1238.843
Zero-point vibrational energy (Hartree): 0.157387
Internal energy at 0 K (Hartree): -422.939353
Internal energy at 298.15 K (Hartree): -422.930614
Enthalpy at 298.15 K (Hartree): -422.929669
Free energy at 298.15 K (Hartree): -422.973232
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1807.2641980491
Atomization energy at 298.15 K (kcal/mol): -1818.667291597
Atomization enthalpy at 298.15 K (kcal/mol): -1829.335572106
Atomization free energy at 298.15 K (kcal/mol): -1679.012653611