Molecule SMILES: COC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.25286, 1.29856, 1.02354
Dipole moment mu (Debye): 2.7348
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1199.1036
Zero-point vibrational energy (Hartree): 0.159366
Internal energy at 0 K (Hartree): -423.004969
Internal energy at 298.15 K (Hartree): -422.996648
Enthalpy at 298.15 K (Hartree): -422.995704
Free energy at 298.15 K (Hartree): -423.038236
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1848.4388285931
Atomization energy at 298.15 K (kcal/mol): -1860.104220903
Atomization enthalpy at 298.15 K (kcal/mol): -1870.773128921
Atomization free energy at 298.15 K (kcal/mol): -1719.8032486471