Molecule SMILES: CC1CC2(C)CC(O)C12
Rotational constants A, B, C (GHz): 2.17063, 1.62769, 1.12318
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1193.9973
Zero-point vibrational energy (Hartree): 0.205446
Internal energy at 0 K (Hartree): -388.269352
Internal energy at 298.15 K (Hartree): -388.260038
Enthalpy at 298.15 K (Hartree): -388.259094
Free energy at 298.15 K (Hartree): -388.302786
Heat capacity at 298.15 K (cal/mol K): 36.835
Atomization energy at 0 K (kcal/mol): -2150.3321534751
Atomization energy at 298.15 K (kcal/mol): -2164.9292678331
Atomization enthalpy at 298.15 K (kcal/mol): -2177.970159871
Atomization free energy at 298.15 K (kcal/mol): -1995.3154676601