Molecule SMILES: CC1CC2COC(C2)O1
Rotational constants A, B, C (GHz): 2.8852, 1.54028, 1.37006
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1052.4045
Zero-point vibrational energy (Hartree): 0.185652
Internal energy at 0 K (Hartree): -424.253394
Internal energy at 298.15 K (Hartree): -424.24587
Enthalpy at 298.15 K (Hartree): -424.244926
Free energy at 298.15 K (Hartree): -424.284992
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -2003.9851320041
Atomization energy at 298.15 K (kcal/mol): -2017.9277544751
Atomization enthalpy at 298.15 K (kcal/mol): -2029.7826545031
Atomization free energy at 298.15 K (kcal/mol): -1860.931277765