Molecule SMILES: CC1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.5698, 2.06803, 1.6753
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 842.3902
Zero-point vibrational energy (Hartree): 0.155195
Internal energy at 0 K (Hartree): -347.805771
Internal energy at 298.15 K (Hartree): -347.798826
Enthalpy at 298.15 K (Hartree): -347.797882
Free energy at 298.15 K (Hartree): -347.83676
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1763.964194522
Atomization energy at 298.15 K (kcal/mol): -1775.604486472
Atomization enthalpy at 298.15 K (kcal/mol): -1785.681025994
Atomization free energy at 298.15 K (kcal/mol): -1643.282291151