Molecule SMILES: CC1(CCOCC1=O)C
Rotational constants A, B, C (GHz): 2.19971, 1.62107, 1.21289
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1127.1336
Zero-point vibrational energy (Hartree): 0.181935
Internal energy at 0 K (Hartree): -424.254914
Internal energy at 298.15 K (Hartree): -424.245729
Enthalpy at 298.15 K (Hartree): -424.244784
Free energy at 298.15 K (Hartree): -424.288507
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -2004.9389456841
Atomization energy at 298.15 K (kcal/mol): -2017.839275706
Atomization enthalpy at 298.15 K (kcal/mol): -2029.693548225
Atomization free energy at 298.15 K (kcal/mol): -1863.1369719