Molecule SMILES: OCC1CC2OC12CO
Rotational constants A, B, C (GHz): 2.30162, 1.31745, 0.97225
Dipole moment mu (Debye): 0.618
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1245.2095
Zero-point vibrational energy (Hartree): 0.157818
Internal energy at 0 K (Hartree): -460.110979
Internal energy at 298.15 K (Hartree): -460.101673
Enthalpy at 298.15 K (Hartree): -460.100729
Free energy at 298.15 K (Hartree): -460.145547
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1778.2852049201
Atomization energy at 298.15 K (kcal/mol): -1789.331873356
Atomization enthalpy at 298.15 K (kcal/mol): -1800.000781374
Atomization free energy at 298.15 K (kcal/mol): -1650.209990511