Molecule SMILES: CC1COCO1
Rotational constants A, B, C (GHz): 7.02085, 3.30173, 2.50629
Dipole moment mu (Debye): 1.2942
Isotropic polarizability alpha (Bohr^3): 49.23
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 539.3012
Zero-point vibrational energy (Hartree): 0.120486
Internal energy at 0 K (Hartree): -307.569255
Internal energy at 298.15 K (Hartree): -307.563241
Enthalpy at 298.15 K (Hartree): -307.562296
Free energy at 298.15 K (Hartree): -307.599195
Heat capacity at 298.15 K (cal/mol K): 20.939
Atomization energy at 0 K (kcal/mol): -1286.911144925
Atomization energy at 298.15 K (kcal/mol): -1295.579554251
Atomization enthalpy at 298.15 K (kcal/mol): -1303.284737262
Atomization free energy at 298.15 K (kcal/mol): -1196.940159523