Molecule SMILES: CC1(C)C2C3OC1C23O
Rotational constants A, B, C (GHz): 2.64814, 1.71239, 1.31033
Dipole moment mu (Debye): 0.9064
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1026.1763
Zero-point vibrational energy (Hartree): 0.157553
Internal energy at 0 K (Hartree): -422.955843
Internal energy at 298.15 K (Hartree): -422.947528
Enthalpy at 298.15 K (Hartree): -422.946584
Free energy at 298.15 K (Hartree): -422.987932
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1817.6118214591
Atomization energy at 298.15 K (kcal/mol): -1829.280978823
Atomization enthalpy at 298.15 K (kcal/mol): -1839.949886841
Atomization free energy at 298.15 K (kcal/mol): -1688.2370359111