Molecule SMILES: COC1CC(CC=O)C1
Rotational constants A, B, C (GHz): 6.28304, 0.62277, 0.59711
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1858.6024
Zero-point vibrational energy (Hartree): 0.180296
Internal energy at 0 K (Hartree): -424.215198
Internal energy at 298.15 K (Hartree): -424.205242
Enthalpy at 298.15 K (Hartree): -424.204298
Free energy at 298.15 K (Hartree): -424.251559
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1980.0167982401
Atomization energy at 298.15 K (kcal/mol): -1992.4333188231
Atomization enthalpy at 298.15 K (kcal/mol): -2004.288218851
Atomization free energy at 298.15 K (kcal/mol): -1839.951769368