Molecule SMILES: CCC1(C)C2CC(O)C12
Rotational constants A, B, C (GHz): 2.29416, 1.34057, 1.15329
Dipole moment mu (Debye): 1.424
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1237.2282
Zero-point vibrational energy (Hartree): 0.204966
Internal energy at 0 K (Hartree): -388.264374
Internal energy at 298.15 K (Hartree): -388.25469
Enthalpy at 298.15 K (Hartree): -388.253746
Free energy at 298.15 K (Hartree): -388.298294
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -2147.208413673
Atomization energy at 298.15 K (kcal/mol): -2161.5733497011
Atomization enthalpy at 298.15 K (kcal/mol): -2174.614241739
Atomization free energy at 298.15 K (kcal/mol): -1992.4966972321