Molecule SMILES: CC1OCCC1(C)O
Rotational constants A, B, C (GHz): 2.42257, 2.20947, 1.57773
Dipole moment mu (Debye): 1.9488
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 922.9974
Zero-point vibrational energy (Hartree): 0.176235
Internal energy at 0 K (Hartree): -386.153302
Internal energy at 298.15 K (Hartree): -386.144538
Enthalpy at 298.15 K (Hartree): -386.143593
Free energy at 298.15 K (Hartree): -386.18651
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1845.0245521241
Atomization energy at 298.15 K (kcal/mol): -1857.299883182
Atomization enthalpy at 298.15 K (kcal/mol): -1868.561787205
Atomization free energy at 298.15 K (kcal/mol): -1712.10810578