Molecule SMILES: CC(O)C12OCC1C2C
Rotational constants A, B, C (GHz): 2.55707, 1.3759, 1.11861
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1195.566
Zero-point vibrational energy (Hartree): 0.180889
Internal energy at 0 K (Hartree): -424.188934
Internal energy at 298.15 K (Hartree): -424.179393
Enthalpy at 298.15 K (Hartree): -424.178449
Free energy at 298.15 K (Hartree): -424.223086
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -1963.5359018641
Atomization energy at 298.15 K (kcal/mol): -1976.212838682
Atomization enthalpy at 298.15 K (kcal/mol): -1988.06773871
Atomization free energy at 298.15 K (kcal/mol): -1822.084705611