Molecule SMILES: CC1OC2C1CC2(C)O
Rotational constants A, B, C (GHz): 3.12743, 1.25482, 1.20959
Dipole moment mu (Debye): 2.7586
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1166.5772
Zero-point vibrational energy (Hartree): 0.180838
Internal energy at 0 K (Hartree): -424.196802
Internal energy at 298.15 K (Hartree): -424.187658
Enthalpy at 298.15 K (Hartree): -424.186714
Free energy at 298.15 K (Hartree): -424.230603
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -1968.4731426761
Atomization energy at 298.15 K (kcal/mol): -1981.3992005671
Atomization enthalpy at 298.15 K (kcal/mol): -1993.254100595
Atomization free energy at 298.15 K (kcal/mol): -1826.8016907641