Molecule SMILES: CC(O)C1OCC1C
Rotational constants A, B, C (GHz): 2.94358, 1.69726, 1.20855
Dipole moment mu (Debye): 1.0964
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1052.6786
Zero-point vibrational energy (Hartree): 0.175652
Internal energy at 0 K (Hartree): -386.124309
Internal energy at 298.15 K (Hartree): -386.115159
Enthalpy at 298.15 K (Hartree): -386.114215
Free energy at 298.15 K (Hartree): -386.158294
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1826.831183687
Atomization energy at 298.15 K (kcal/mol): -1838.864296271
Atomization enthalpy at 298.15 K (kcal/mol): -1850.126827803
Atomization free energy at 298.15 K (kcal/mol): -1694.402311836