Molecule SMILES: CC1(C)CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.54593, 1.35912, 1.19367
Dipole moment mu (Debye): 1.3907
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1188.4519
Zero-point vibrational energy (Hartree): 0.205935
Internal energy at 0 K (Hartree): -388.29703
Internal energy at 298.15 K (Hartree): -388.287855
Enthalpy at 298.15 K (Hartree): -388.286911
Free energy at 298.15 K (Hartree): -388.330011
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -2167.7003475771
Atomization energy at 298.15 K (kcal/mol): -2182.3846856861
Atomization enthalpy at 298.15 K (kcal/mol): -2195.425577724
Atomization free energy at 298.15 K (kcal/mol): -2012.3994001851