Molecule SMILES: OC1CC2C3COC2C13
Rotational constants A, B, C (GHz): 3.68486, 1.43229, 1.32414
Dipole moment mu (Debye): 2.8174
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1012.9308
Zero-point vibrational energy (Hartree): 0.162222
Internal energy at 0 K (Hartree): -423.009509
Internal energy at 298.15 K (Hartree): -423.002591
Enthalpy at 298.15 K (Hartree): -423.001647
Free energy at 298.15 K (Hartree): -423.040568
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1851.2877194531
Atomization energy at 298.15 K (kcal/mol): -1863.8335068901
Atomization enthalpy at 298.15 K (kcal/mol): -1874.502414908
Atomization free energy at 298.15 K (kcal/mol): -1721.2665996351