Molecule SMILES: CCC1(C)OCC(C)O1
Rotational constants A, B, C (GHz): 2.96499, 1.0904, 1.06435
Dipole moment mu (Debye): 0.8899
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1331.0635
Zero-point vibrational energy (Hartree): 0.203779
Internal energy at 0 K (Hartree): -425.452009
Internal energy at 298.15 K (Hartree): -425.441865
Enthalpy at 298.15 K (Hartree): -425.440921
Free energy at 298.15 K (Hartree): -425.487129
Heat capacity at 298.15 K (cal/mol K): 37.898
Atomization energy at 0 K (kcal/mol): -2128.275212125
Atomization energy at 298.15 K (kcal/mol): -2142.350866504
Atomization enthalpy at 298.15 K (kcal/mol): -2155.391758542
Atomization free energy at 298.15 K (kcal/mol): -1974.060482812