Molecule SMILES: OCC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.63294, 1.16637, 1.09769
Dipole moment mu (Debye): 2.5621
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1142.9685
Zero-point vibrational energy (Hartree): 0.161282
Internal energy at 0 K (Hartree): -422.976803
Internal energy at 298.15 K (Hartree): -422.969575
Enthalpy at 298.15 K (Hartree): -422.968631
Free energy at 298.15 K (Hartree): -423.008564
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1830.7644100991
Atomization energy at 298.15 K (kcal/mol): -1843.1156697461
Atomization enthalpy at 298.15 K (kcal/mol): -1853.784577764
Atomization free energy at 298.15 K (kcal/mol): -1701.183801599