Molecule SMILES: CC1CCC2=CCOC12
Rotational constants A, B, C (GHz): 2.65694, 1.6431, 1.25363
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1083.6662
Zero-point vibrational energy (Hartree): 0.184544
Internal energy at 0 K (Hartree): -387.107622
Internal energy at 298.15 K (Hartree): -387.099496
Enthalpy at 298.15 K (Hartree): -387.098552
Free energy at 298.15 K (Hartree): -387.140242
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -2049.1877428191
Atomization energy at 298.15 K (kcal/mol): -2062.7532323811
Atomization enthalpy at 298.15 K (kcal/mol): -2074.608132409
Atomization free energy at 298.15 K (kcal/mol): -1907.0312264501