Molecule SMILES: CC1(O)C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 4.06878, 1.18374, 1.09318
Dipole moment mu (Debye): 2.3021
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1152.5003
Zero-point vibrational energy (Hartree): 0.157941
Internal energy at 0 K (Hartree): -422.947534
Internal energy at 298.15 K (Hartree): -422.939284
Enthalpy at 298.15 K (Hartree): -422.938339
Free energy at 298.15 K (Hartree): -422.979671
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1812.3978491781
Atomization energy at 298.15 K (kcal/mol): -1824.1077946271
Atomization enthalpy at 298.15 K (kcal/mol): -1834.776075136
Atomization free energy at 298.15 K (kcal/mol): -1683.053184062