Molecule SMILES: CC1CC2COC1(C)O2
Rotational constants A, B, C (GHz): 2.14505, 1.96925, 1.53995
Dipole moment mu (Debye): 1.3966
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1006.1483
Zero-point vibrational energy (Hartree): 0.183686
Internal energy at 0 K (Hartree): -424.252969
Internal energy at 298.15 K (Hartree): -424.244795
Enthalpy at 298.15 K (Hartree): -424.24385
Free energy at 298.15 K (Hartree): -424.285146
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -2003.7184406791
Atomization energy at 298.15 K (kcal/mol): -2017.2531823001
Atomization enthalpy at 298.15 K (kcal/mol): -2029.1074548191
Atomization free energy at 298.15 K (kcal/mol): -1861.0279141511