Molecule SMILES: CC1CC2(C)OCC1O2
Rotational constants A, B, C (GHz): 2.89548, 1.53097, 1.35483
Dipole moment mu (Debye): 1.5654
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1067.1751
Zero-point vibrational energy (Hartree): 0.183632
Internal energy at 0 K (Hartree): -424.251571
Internal energy at 298.15 K (Hartree): -424.243381
Enthalpy at 298.15 K (Hartree): -424.242436
Free energy at 298.15 K (Hartree): -424.283859
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -2002.8411830971
Atomization energy at 298.15 K (kcal/mol): -2016.3658845741
Atomization enthalpy at 298.15 K (kcal/mol): -2028.220157093
Atomization free energy at 298.15 K (kcal/mol): -1860.2203100681