Molecule SMILES: CCC12OC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.16821, 1.34764, 1.12621
Dipole moment mu (Debye): 0.3103
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1158.7664
Zero-point vibrational energy (Hartree): 0.156261
Internal energy at 0 K (Hartree): -422.929271
Internal energy at 298.15 K (Hartree): -422.920591
Enthalpy at 298.15 K (Hartree): -422.919647
Free energy at 298.15 K (Hartree): -422.96251
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1800.9376523111
Atomization energy at 298.15 K (kcal/mol): -1812.37776889
Atomization enthalpy at 298.15 K (kcal/mol): -1823.046676908
Atomization free energy at 298.15 K (kcal/mol): -1672.284502113