Molecule SMILES: CC1(O)CC2C3OC2C13
Rotational constants A, B, C (GHz): 3.32583, 1.40837, 1.39035
Dipole moment mu (Debye): 3.0869
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1018.737
Zero-point vibrational energy (Hartree): 0.159144
Internal energy at 0 K (Hartree): -422.968258
Internal energy at 298.15 K (Hartree): -422.960642
Enthalpy at 298.15 K (Hartree): -422.959698
Free energy at 298.15 K (Hartree): -422.999894
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1825.4023456941
Atomization energy at 298.15 K (kcal/mol): -1837.510131849
Atomization enthalpy at 298.15 K (kcal/mol): -1848.179039867
Atomization free energy at 298.15 K (kcal/mol): -1695.743298569