Molecule SMILES: CC12OC3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.18744, 1.72922, 1.56397
Dipole moment mu (Debye): 2.2528
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1001.5329
Zero-point vibrational energy (Hartree): 0.156872
Internal energy at 0 K (Hartree): -422.945274
Internal energy at 298.15 K (Hartree): -422.936596
Enthalpy at 298.15 K (Hartree): -422.935651
Free energy at 298.15 K (Hartree): -422.977848
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1810.9796788381
Atomization energy at 298.15 K (kcal/mol): -1822.421050435
Atomization enthalpy at 298.15 K (kcal/mol): -1833.089330944
Atomization free energy at 298.15 K (kcal/mol): -1681.9092351551