Molecule SMILES: C1C2C3COCC2C13
Rotational constants A, B, C (GHz): 4.28523, 2.16124, 1.79277
Dipole moment mu (Debye): 1.2545
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0978
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 783.0467
Zero-point vibrational energy (Hartree): 0.157336
Internal energy at 0 K (Hartree): -347.757669
Internal energy at 298.15 K (Hartree): -347.751774
Enthalpy at 298.15 K (Hartree): -347.750829
Free energy at 298.15 K (Hartree): -347.78738
Heat capacity at 298.15 K (cal/mol K): 24.519
Atomization energy at 0 K (kcal/mol): -1733.7797566041
Atomization energy at 298.15 K (kcal/mol): -1746.0789330041
Atomization enthalpy at 298.15 K (kcal/mol): -1756.154845017
Atomization free energy at 298.15 K (kcal/mol): -1612.295896731