Molecule SMILES: OC1C2C3C2C2(CO2)C13
Rotational constants A, B, C (GHz): 2.76074, 1.89254, 1.41192
Dipole moment mu (Debye): 3.1026
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 933.4068
Zero-point vibrational energy (Hartree): 0.136565
Internal energy at 0 K (Hartree): -421.749876
Internal energy at 298.15 K (Hartree): -421.742893
Enthalpy at 298.15 K (Hartree): -421.741949
Free energy at 298.15 K (Hartree): -421.780945
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1688.70829517
Atomization energy at 298.15 K (kcal/mol): -1699.436189034
Atomization enthalpy at 298.15 K (kcal/mol): -1708.919105042
Atomization free energy at 298.15 K (kcal/mol): -1572.0644122141