Molecule SMILES: CC12CC(CO1)CCC2
Rotational constants A, B, C (GHz): 2.47523, 1.73815, 1.43889
Dipole moment mu (Debye): 1.4382
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1053.2282
Zero-point vibrational energy (Hartree): 0.208927
Internal energy at 0 K (Hartree): -388.327697
Internal energy at 298.15 K (Hartree): -388.319792
Enthalpy at 298.15 K (Hartree): -388.318848
Free energy at 298.15 K (Hartree): -388.35934
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -2186.9441660801
Atomization energy at 298.15 K (kcal/mol): -2202.4254406191
Atomization enthalpy at 298.15 K (kcal/mol): -2215.466332657
Atomization free energy at 298.15 K (kcal/mol): -2030.803611646