Molecule SMILES: CC1(C2(CCC2)CO1)C
Rotational constants A, B, C (GHz): 2.56038, 1.3095, 1.29145
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1179.6462
Zero-point vibrational energy (Hartree): 0.204575
Internal energy at 0 K (Hartree): -388.273991
Internal energy at 298.15 K (Hartree): -388.264553
Enthalpy at 298.15 K (Hartree): -388.263609
Free energy at 298.15 K (Hartree): -388.308131
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -2153.2431677261
Atomization energy at 298.15 K (kcal/mol): -2167.762470968
Atomization enthalpy at 298.15 K (kcal/mol): -2180.803363006
Atomization free energy at 298.15 K (kcal/mol): -1998.669503265