Molecule SMILES: CC(O)C1CCCOC1
Rotational constants A, B, C (GHz): 2.98638, 1.048, 0.92318
Dipole moment mu (Debye): 0.4773
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1383.1439
Zero-point vibrational energy (Hartree): 0.206681
Internal energy at 0 K (Hartree): -425.437557
Internal energy at 298.15 K (Hartree): -425.428143
Enthalpy at 298.15 K (Hartree): -425.427199
Free energy at 298.15 K (Hartree): -425.471614
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -2119.2064520571
Atomization energy at 298.15 K (kcal/mol): -2133.740188006
Atomization enthalpy at 298.15 K (kcal/mol): -2146.781080044
Atomization free energy at 298.15 K (kcal/mol): -1964.324680677