Molecule SMILES: CC1(O)C2OCCC12O
Rotational constants A, B, C (GHz): 2.39744, 1.63656, 1.29097
Dipole moment mu (Debye): 1.2082
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1052.3695
Zero-point vibrational energy (Hartree): 0.157849
Internal energy at 0 K (Hartree): -460.140878
Internal energy at 298.15 K (Hartree): -460.132003
Enthalpy at 298.15 K (Hartree): -460.131059
Free energy at 298.15 K (Hartree): -460.173717
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -1797.0470965111
Atomization energy at 298.15 K (kcal/mol): -1808.364221326
Atomization enthalpy at 298.15 K (kcal/mol): -1819.033129344
Atomization free energy at 298.15 K (kcal/mol): -1667.8869190411