Molecule SMILES: CC1(C)OC2CCOC12
Rotational constants A, B, C (GHz): 2.94144, 1.48338, 1.29804
Dipole moment mu (Debye): 0.7313
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1086.7332
Zero-point vibrational energy (Hartree): 0.182597
Internal energy at 0 K (Hartree): -424.230507
Internal energy at 298.15 K (Hartree): -424.221931
Enthalpy at 298.15 K (Hartree): -424.220987
Free energy at 298.15 K (Hartree): -424.263245
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1989.6233335211
Atomization energy at 298.15 K (kcal/mol): -2002.905816524
Atomization enthalpy at 298.15 K (kcal/mol): -2014.760716552
Atomization free energy at 298.15 K (kcal/mol): -1847.284839542