Molecule SMILES: CCC1(C)C2OCOC12
Rotational constants A, B, C (GHz): 2.49881, 1.46709, 1.21028
Dipole moment mu (Debye): 1.0858
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1146.5776
Zero-point vibrational energy (Hartree): 0.181937
Internal energy at 0 K (Hartree): -424.207925
Internal energy at 298.15 K (Hartree): -424.198882
Enthalpy at 298.15 K (Hartree): -424.197938
Free energy at 298.15 K (Hartree): -424.241583
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1975.4529252831
Atomization energy at 298.15 K (kcal/mol): -1988.4423615831
Atomization enthalpy at 298.15 K (kcal/mol): -2000.2972616111
Atomization free energy at 298.15 K (kcal/mol): -1833.691739584