Molecule SMILES: CC1(CO)C2CC1C2O
Rotational constants A, B, C (GHz): 2.17118, 1.70401, 1.15528
Dipole moment mu (Debye): 0.8476
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1131.2419
Zero-point vibrational energy (Hartree): 0.181854
Internal energy at 0 K (Hartree): -424.153418
Internal energy at 298.15 K (Hartree): -424.144118
Enthalpy at 298.15 K (Hartree): -424.143174
Free energy at 298.15 K (Hartree): -424.187266
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -1941.2492922201
Atomization energy at 298.15 K (kcal/mol): -1954.077458707
Atomization enthalpy at 298.15 K (kcal/mol): -1965.932358735
Atomization free energy at 298.15 K (kcal/mol): -1799.6073332311