Molecule SMILES: CC12CCC(C)(CC1)O2
Rotational constants A, B, C (GHz): 2.71931, 1.49544, 1.40435
Dipole moment mu (Debye): 1.2289
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1101.504
Zero-point vibrational energy (Hartree): 0.207169
Internal energy at 0 K (Hartree): -388.331833
Internal energy at 298.15 K (Hartree): -388.323314
Enthalpy at 298.15 K (Hartree): -388.32237
Free energy at 298.15 K (Hartree): -388.364116
Heat capacity at 298.15 K (cal/mol K): 34.882
Atomization energy at 0 K (kcal/mol): -2189.5395433041
Atomization energy at 298.15 K (kcal/mol): -2204.6355273171
Atomization enthalpy at 298.15 K (kcal/mol): -2217.676419355
Atomization free energy at 298.15 K (kcal/mol): -2033.8005946301