Molecule SMILES: CC1=CC2OC11CCC21
Rotational constants A, B, C (GHz): 2.28651, 2.13239, 1.49845
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 961.3965
Zero-point vibrational energy (Hartree): 0.158957
Internal energy at 0 K (Hartree): -385.762725
Internal energy at 298.15 K (Hartree): -385.75527
Enthalpy at 298.15 K (Hartree): -385.754326
Free energy at 298.15 K (Hartree): -385.794069
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1833.10439116
Atomization energy at 298.15 K (kcal/mol): -1845.3138337731
Atomization enthalpy at 298.15 K (kcal/mol): -1855.982741791
Atomization free energy at 298.15 K (kcal/mol): -1703.518135079