Molecule SMILES: CC1(O)C2OCC12CO
Rotational constants A, B, C (GHz): 2.33077, 1.4926, 1.1152
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1143.3141
Zero-point vibrational energy (Hartree): 0.15704
Internal energy at 0 K (Hartree): -460.104359
Internal energy at 298.15 K (Hartree): -460.095026
Enthalpy at 298.15 K (Hartree): -460.094082
Free energy at 298.15 K (Hartree): -460.138064
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1774.1310953401
Atomization energy at 298.15 K (kcal/mol): -1785.1608210331
Atomization enthalpy at 298.15 K (kcal/mol): -1795.8297290511
Atomization free energy at 298.15 K (kcal/mol): -1645.514340664