Molecule SMILES: CC12OCC1CC2CO
Rotational constants A, B, C (GHz): 2.58963, 1.26357, 1.13554
Dipole moment mu (Debye): 0.3856
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1204.0277
Zero-point vibrational energy (Hartree): 0.181637
Internal energy at 0 K (Hartree): -424.192852
Internal energy at 298.15 K (Hartree): -424.183621
Enthalpy at 298.15 K (Hartree): -424.182677
Free energy at 298.15 K (Hartree): -424.226985
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1965.9944821261
Atomization energy at 298.15 K (kcal/mol): -1978.8659467341
Atomization enthalpy at 298.15 K (kcal/mol): -1990.720846762
Atomization free energy at 298.15 K (kcal/mol): -1824.5313632021