Molecule SMILES: CC1=CC2CC3OC1C23
Rotational constants A, B, C (GHz): 3.15969, 1.69195, 1.37162
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 996.6464
Zero-point vibrational energy (Hartree): 0.161168
Internal energy at 0 K (Hartree): -385.871629
Internal energy at 298.15 K (Hartree): -385.864521
Enthalpy at 298.15 K (Hartree): -385.863576
Free energy at 298.15 K (Hartree): -385.902865
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1901.442631296
Atomization energy at 298.15 K (kcal/mol): -1913.8698195321
Atomization enthalpy at 298.15 K (kcal/mol): -1924.538100041
Atomization free energy at 298.15 K (kcal/mol): -1771.7886042431