Molecule SMILES: CC12C(O)C1C1C(O)C21
Rotational constants A, B, C (GHz): 2.42247, 1.65319, 1.28663
Dipole moment mu (Debye): 3.0062
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1057.1509
Zero-point vibrational energy (Hartree): 0.158528
Internal energy at 0 K (Hartree): -422.940954
Internal energy at 298.15 K (Hartree): -422.932665
Enthalpy at 298.15 K (Hartree): -422.931721
Free energy at 298.15 K (Hartree): -422.973253
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1808.268839958
Atomization energy at 298.15 K (kcal/mol): -1819.954312556
Atomization enthalpy at 298.15 K (kcal/mol): -1830.623220574
Atomization free energy at 298.15 K (kcal/mol): -1679.0258313