Molecule SMILES: CC1(C)OC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.01387, 1.12495, 1.05037
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1279.3121
Zero-point vibrational energy (Hartree): 0.179607
Internal energy at 0 K (Hartree): -424.202095
Internal energy at 298.15 K (Hartree): -424.192395
Enthalpy at 298.15 K (Hartree): -424.191451
Free energy at 298.15 K (Hartree): -424.236171
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -1971.7945478131
Atomization energy at 298.15 K (kcal/mol): -1984.3717107
Atomization enthalpy at 298.15 K (kcal/mol): -1996.226610728
Atomization free energy at 298.15 K (kcal/mol): -1830.295660876