Molecule SMILES: CCC1(C)OC2C(O)C12
Rotational constants A, B, C (GHz): 2.47641, 1.49072, 1.16074
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1155.2642
Zero-point vibrational energy (Hartree): 0.180908
Internal energy at 0 K (Hartree): -424.186341
Internal energy at 298.15 K (Hartree): -424.177116
Enthalpy at 298.15 K (Hartree): -424.176171
Free energy at 298.15 K (Hartree): -424.219849
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1961.9087710271
Atomization energy at 298.15 K (kcal/mol): -1974.784000689
Atomization enthalpy at 298.15 K (kcal/mol): -1986.6382732081
Atomization free energy at 298.15 K (kcal/mol): -1820.053458978