Molecule SMILES: CCC1OCC2OC12C
Rotational constants A, B, C (GHz): 2.48579, 1.43914, 1.07509
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1214.2111
Zero-point vibrational energy (Hartree): 0.181492
Internal energy at 0 K (Hartree): -424.225845
Internal energy at 298.15 K (Hartree): -424.216683
Enthalpy at 298.15 K (Hartree): -424.215739
Free energy at 298.15 K (Hartree): -424.259632
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1986.6978865631
Atomization energy at 298.15 K (kcal/mol): -1999.612649292
Atomization enthalpy at 298.15 K (kcal/mol): -2011.46754932
Atomization free energy at 298.15 K (kcal/mol): -1845.017649525