Molecule SMILES: COC1(COC1)CC=O
Rotational constants A, B, C (GHz): 2.53235, 1.22861, 0.98247
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1241.2512
Zero-point vibrational energy (Hartree): 0.156344
Internal energy at 0 K (Hartree): -460.131384
Internal energy at 298.15 K (Hartree): -460.121741
Enthalpy at 298.15 K (Hartree): -460.120797
Free energy at 298.15 K (Hartree): -460.166768
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1791.0895260651
Atomization energy at 298.15 K (kcal/mol): -1801.924723968
Atomization enthalpy at 298.15 K (kcal/mol): -1812.593631986
Atomization free energy at 298.15 K (kcal/mol): -1663.526359