Molecule SMILES: OC1C2OC3C4C3C2C14
Rotational constants A, B, C (GHz): 3.09433, 1.95106, 1.80074
Dipole moment mu (Debye): 2.2834
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 830.5997
Zero-point vibrational energy (Hartree): 0.138723
Internal energy at 0 K (Hartree): -421.772878
Internal energy at 298.15 K (Hartree): -421.766803
Enthalpy at 298.15 K (Hartree): -421.765859
Free energy at 298.15 K (Hartree): -421.803012
Heat capacity at 298.15 K (cal/mol K): 26.201
Atomization energy at 0 K (kcal/mol): -1703.142257188
Atomization energy at 298.15 K (kcal/mol): -1714.439929224
Atomization enthalpy at 298.15 K (kcal/mol): -1723.922845232
Atomization free energy at 298.15 K (kcal/mol): -1585.911653317