Molecule SMILES: COC12C3OC1CC23C
Rotational constants A, B, C (GHz): 2.40281, 1.63335, 1.25676
Dipole moment mu (Debye): 1.1197
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1088.2919
Zero-point vibrational energy (Hartree): 0.157765
Internal energy at 0 K (Hartree): -422.945488
Internal energy at 298.15 K (Hartree): -422.936899
Enthalpy at 298.15 K (Hartree): -422.935955
Free energy at 298.15 K (Hartree): -422.978644
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1811.1139657641
Atomization energy at 298.15 K (kcal/mol): -1822.611185662
Atomization enthalpy at 298.15 K (kcal/mol): -1833.28009368
Atomization free energy at 298.15 K (kcal/mol): -1682.408732319