Molecule SMILES: CC12CC1C=CCOC2
Rotational constants A, B, C (GHz): 2.38367, 1.75451, 1.27358
Dipole moment mu (Debye): 1.3758
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1073.2538
Zero-point vibrational energy (Hartree): 0.183885
Internal energy at 0 K (Hartree): -387.076372
Internal energy at 298.15 K (Hartree): -387.068103
Enthalpy at 298.15 K (Hartree): -387.067159
Free energy at 298.15 K (Hartree): -387.10858
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -2029.5780865691
Atomization energy at 298.15 K (kcal/mol): -2043.0538423441
Atomization enthalpy at 298.15 K (kcal/mol): -2054.908742372
Atomization free energy at 298.15 K (kcal/mol): -1887.1630364921