Molecule SMILES: CC1CC(O)C2CC12O
Rotational constants A, B, C (GHz): 2.45787, 1.44391, 1.08888
Dipole moment mu (Debye): 1.7699
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1179.3815
Zero-point vibrational energy (Hartree): 0.182159
Internal energy at 0 K (Hartree): -424.224395
Internal energy at 298.15 K (Hartree): -424.215271
Enthalpy at 298.15 K (Hartree): -424.214327
Free energy at 298.15 K (Hartree): -424.257543
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1985.7879985131
Atomization energy at 298.15 K (kcal/mol): -1998.726606584
Atomization enthalpy at 298.15 K (kcal/mol): -2010.5815066121
Atomization free energy at 298.15 K (kcal/mol): -1843.706783224