Molecule SMILES: CC(CO)OC1CC1
Rotational constants A, B, C (GHz): 3.87698, 1.18803, 1.06251
Dipole moment mu (Debye): 2.1338
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1189.3022
Zero-point vibrational energy (Hartree): 0.17538
Internal energy at 0 K (Hartree): -386.113952
Internal energy at 298.15 K (Hartree): -386.104816
Enthalpy at 298.15 K (Hartree): -386.103872
Free energy at 298.15 K (Hartree): -386.148215
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1820.332072974
Atomization energy at 298.15 K (kcal/mol): -1832.3739706841
Atomization enthalpy at 298.15 K (kcal/mol): -1843.6365022161
Atomization free energy at 298.15 K (kcal/mol): -1688.077648625