Molecule SMILES: CC1C2CC(CC1O)O2
Rotational constants A, B, C (GHz): 2.42765, 1.74119, 1.34458
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1043.4851
Zero-point vibrational energy (Hartree): 0.184295
Internal energy at 0 K (Hartree): -424.218476
Internal energy at 298.15 K (Hartree): -424.210373
Enthalpy at 298.15 K (Hartree): -424.209429
Free energy at 298.15 K (Hartree): -424.250534
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1982.0737727421
Atomization energy at 298.15 K (kcal/mol): -1995.6530675021
Atomization enthalpy at 298.15 K (kcal/mol): -2007.50796753
Atomization free energy at 298.15 K (kcal/mol): -1839.3085726431