Molecule SMILES: CC1OC2C3COC2C13
Rotational constants A, B, C (GHz): 3.88675, 1.41461, 1.33098
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1023.6548
Zero-point vibrational energy (Hartree): 0.1614
Internal energy at 0 K (Hartree): -423.004209
Internal energy at 298.15 K (Hartree): -422.997224
Enthalpy at 298.15 K (Hartree): -422.99628
Free energy at 298.15 K (Hartree): -423.035304
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1847.9619217531
Atomization energy at 298.15 K (kcal/mol): -1860.4656660871
Atomization enthalpy at 298.15 K (kcal/mol): -1871.134574105
Atomization free energy at 298.15 K (kcal/mol): -1717.9633922591