Molecule SMILES: CC1OCC2OC12CO
Rotational constants A, B, C (GHz): 2.60718, 1.52713, 1.14248
Dipole moment mu (Debye): 2.0196
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1107.3412
Zero-point vibrational energy (Hartree): 0.158615
Internal energy at 0 K (Hartree): -460.146578
Internal energy at 298.15 K (Hartree): -460.137865
Enthalpy at 298.15 K (Hartree): -460.13692
Free energy at 298.15 K (Hartree): -460.179989
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1800.6238978111
Atomization energy at 298.15 K (kcal/mol): -1812.042679084
Atomization enthalpy at 298.15 K (kcal/mol): -1822.710959593
Atomization free energy at 298.15 K (kcal/mol): -1671.8226554891