Molecule SMILES: CC1C2CC(O)CC1O2
Rotational constants A, B, C (GHz): 2.2574, 1.66087, 1.44493
Dipole moment mu (Debye): 1.5095
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1042.1036
Zero-point vibrational energy (Hartree): 0.184534
Internal energy at 0 K (Hartree): -424.217029
Internal energy at 298.15 K (Hartree): -424.208873
Enthalpy at 298.15 K (Hartree): -424.207929
Free energy at 298.15 K (Hartree): -424.249359
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1981.1657672191
Atomization energy at 298.15 K (kcal/mol): -1994.711804002
Atomization enthalpy at 298.15 K (kcal/mol): -2006.56670403
Atomization free energy at 298.15 K (kcal/mol): -1838.5712495681