Molecule SMILES: CC1(C)C2COC1OC2
Rotational constants A, B, C (GHz): 2.30718, 1.98175, 1.55306
Dipole moment mu (Debye): 2.4325
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 979.1033
Zero-point vibrational energy (Hartree): 0.184136
Internal energy at 0 K (Hartree): -424.23715
Internal energy at 298.15 K (Hartree): -424.229111
Enthalpy at 298.15 K (Hartree): -424.228167
Free energy at 298.15 K (Hartree): -424.26911
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1993.7918758081
Atomization energy at 298.15 K (kcal/mol): -2007.4113311441
Atomization enthalpy at 298.15 K (kcal/mol): -2019.266231172
Atomization free energy at 298.15 K (kcal/mol): -1850.9651798271