Molecule SMILES: CCCC12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 4.48436, 0.8352, 0.80886
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1575.8633
Zero-point vibrational energy (Hartree): 0.203887
Internal energy at 0 K (Hartree): -388.24759
Internal energy at 298.15 K (Hartree): -388.237847
Enthalpy at 298.15 K (Hartree): -388.236903
Free energy at 298.15 K (Hartree): -388.28228
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -2136.6763026171
Atomization energy at 298.15 K (kcal/mol): -2151.0042156141
Atomization enthalpy at 298.15 K (kcal/mol): -2164.045107652
Atomization free energy at 298.15 K (kcal/mol): -1982.4477681061