Molecule SMILES: CC12CCC1=CCOC2
Rotational constants A, B, C (GHz): 2.60603, 1.65614, 1.27561
Dipole moment mu (Debye): 1.3679
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1077.4142
Zero-point vibrational energy (Hartree): 0.183909
Internal energy at 0 K (Hartree): -387.082463
Internal energy at 298.15 K (Hartree): -387.074391
Enthalpy at 298.15 K (Hartree): -387.073447
Free energy at 298.15 K (Hartree): -387.114464
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -2033.4002438881
Atomization energy at 298.15 K (kcal/mol): -2046.9996189361
Atomization enthalpy at 298.15 K (kcal/mol): -2058.854518964
Atomization free energy at 298.15 K (kcal/mol): -1890.8552994481