Molecule SMILES: OC1CC2COCC12O
Rotational constants A, B, C (GHz): 2.02469, 1.78179, 1.5932
Dipole moment mu (Debye): 0.8667
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 985.692
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -460.149076
Internal energy at 298.15 K (Hartree): -460.14102
Enthalpy at 298.15 K (Hartree): -460.140076
Free energy at 298.15 K (Hartree): -460.181484
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1802.1914152931
Atomization energy at 298.15 K (kcal/mol): -1814.022469979
Atomization enthalpy at 298.15 K (kcal/mol): -1824.691377997
Atomization free energy at 298.15 K (kcal/mol): -1672.760781444