Molecule SMILES: c1c(con1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.76378, 1.1769, 1.0144
Dipole moment mu (Debye): 3.0053
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1157.6263
Zero-point vibrational energy (Hartree): 0.124289
Internal energy at 0 K (Hartree): -437.856712
Internal energy at 298.15 K (Hartree): -437.848951
Enthalpy at 298.15 K (Hartree): -437.848007
Free energy at 298.15 K (Hartree): -437.889894
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1607.1446753501
Atomization energy at 298.15 K (kcal/mol): -1616.4951869591
Atomization enthalpy at 298.15 K (kcal/mol): -1625.385106962
Atomization free energy at 298.15 K (kcal/mol): -1498.2040928781