Molecule SMILES: CC1C2CC1(O)COC2
Rotational constants A, B, C (GHz): 2.46777, 1.70326, 1.2823
Dipole moment mu (Debye): 0.7254
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1064.7684
Zero-point vibrational energy (Hartree): 0.183373
Internal energy at 0 K (Hartree): -424.217021
Internal energy at 298.15 K (Hartree): -424.20862
Enthalpy at 298.15 K (Hartree): -424.207676
Free energy at 298.15 K (Hartree): -424.249275
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1981.1607471471
Atomization energy at 298.15 K (kcal/mol): -1994.5530442251
Atomization enthalpy at 298.15 K (kcal/mol): -2006.407944253
Atomization free energy at 298.15 K (kcal/mol): -1838.5185388121