Molecule SMILES: CC1C2(C)OC2C1(C)O
Rotational constants A, B, C (GHz): 2.3259, 1.45013, 1.28491
Dipole moment mu (Debye): 1.7122
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1142.4945
Zero-point vibrational energy (Hartree): 0.178974
Internal energy at 0 K (Hartree): -424.202609
Internal energy at 298.15 K (Hartree): -424.192736
Enthalpy at 298.15 K (Hartree): -424.191791
Free energy at 298.15 K (Hartree): -424.23634
Heat capacity at 298.15 K (cal/mol K): 37.796
Atomization energy at 0 K (kcal/mol): -1972.1170874391
Atomization energy at 298.15 K (kcal/mol): -1984.5856912691
Atomization enthalpy at 298.15 K (kcal/mol): -1996.4399637881
Atomization free energy at 298.15 K (kcal/mol): -1830.401709897