Molecule SMILES: CC12CC3C1OC2C3O
Rotational constants A, B, C (GHz): 3.20722, 1.61938, 1.39268
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 986.8822
Zero-point vibrational energy (Hartree): 0.16072
Internal energy at 0 K (Hartree): -422.988986
Internal energy at 298.15 K (Hartree): -422.981761
Enthalpy at 298.15 K (Hartree): -422.980817
Free energy at 298.15 K (Hartree): -423.0201
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1838.4093522461
Atomization energy at 298.15 K (kcal/mol): -1850.7624944201
Atomization enthalpy at 298.15 K (kcal/mol): -1861.431402438
Atomization free energy at 298.15 K (kcal/mol): -1708.4227454231