Molecule SMILES: CC12C3OC1C1C3OC21
Rotational constants A, B, C (GHz): 2.68664, 2.21377, 1.72044
Dipole moment mu (Debye): 1.4053
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 847.283
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -421.755218
Internal energy at 298.15 K (Hartree): -421.748937
Enthalpy at 298.15 K (Hartree): -421.747993
Free energy at 298.15 K (Hartree): -421.785545
Heat capacity at 298.15 K (cal/mol K): 26.357
Atomization energy at 0 K (kcal/mol): -1692.0604482481
Atomization energy at 298.15 K (kcal/mol): -1703.22885343
Atomization enthalpy at 298.15 K (kcal/mol): -1712.711769438
Atomization free energy at 298.15 K (kcal/mol): -1574.950953614