Molecule SMILES: CC1CC2CC(O1)C2O
Rotational constants A, B, C (GHz): 2.63778, 1.51808, 1.44496
Dipole moment mu (Debye): 1.729
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1047.0563
Zero-point vibrational energy (Hartree): 0.184367
Internal energy at 0 K (Hartree): -424.216811
Internal energy at 298.15 K (Hartree): -424.208738
Enthalpy at 298.15 K (Hartree): -424.207793
Free energy at 298.15 K (Hartree): -424.24901
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1981.0289702571
Atomization energy at 298.15 K (kcal/mol): -1994.6270902871
Atomization enthalpy at 298.15 K (kcal/mol): -2006.481362806
Atomization free energy at 298.15 K (kcal/mol): -1838.3522489271