Molecule SMILES: CC1=CCCOC2CC12
Rotational constants A, B, C (GHz): 2.30717, 1.75434, 1.1458
Dipole moment mu (Debye): 1.1328
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1135.0058
Zero-point vibrational energy (Hartree): 0.183704
Internal energy at 0 K (Hartree): -387.081719
Internal energy at 298.15 K (Hartree): -387.07344
Enthalpy at 298.15 K (Hartree): -387.072496
Free energy at 298.15 K (Hartree): -387.114087
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -2032.9333771921
Atomization energy at 298.15 K (kcal/mol): -2046.4028578771
Atomization enthalpy at 298.15 K (kcal/mol): -2058.257757905
Atomization free energy at 298.15 K (kcal/mol): -1890.618728555