Molecule SMILES: COCC1CC(C)O1
Rotational constants A, B, C (GHz): 5.36917, 0.94352, 0.93544
Dipole moment mu (Debye): 1.2168
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1347.2419
Zero-point vibrational energy (Hartree): 0.17546
Internal energy at 0 K (Hartree): -386.116522
Internal energy at 298.15 K (Hartree): -386.107354
Enthalpy at 298.15 K (Hartree): -386.10641
Free energy at 298.15 K (Hartree): -386.151262
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1821.944771104
Atomization energy at 298.15 K (kcal/mol): -1833.9665885261
Atomization enthalpy at 298.15 K (kcal/mol): -1845.229120058
Atomization free energy at 298.15 K (kcal/mol): -1689.989668548