Molecule SMILES: CC12CCC(O1)C(O)C2
Rotational constants A, B, C (GHz): 2.49729, 1.68443, 1.31691
Dipole moment mu (Debye): 1.9067
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1059.321
Zero-point vibrational energy (Hartree): 0.184543
Internal energy at 0 K (Hartree): -424.252482
Internal energy at 298.15 K (Hartree): -424.244503
Enthalpy at 298.15 K (Hartree): -424.243559
Free energy at 298.15 K (Hartree): -424.284495
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -2003.4128437961
Atomization energy at 298.15 K (kcal/mol): -2017.0699496721
Atomization enthalpy at 298.15 K (kcal/mol): -2028.9248497001
Atomization free energy at 298.15 K (kcal/mol): -1860.6194057921