Molecule SMILES: COC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.44141, 1.42938, 1.37449
Dipole moment mu (Debye): 0.8548
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1029.4677
Zero-point vibrational energy (Hartree): 0.160762
Internal energy at 0 K (Hartree): -422.992485
Internal energy at 298.15 K (Hartree): -422.985049
Enthalpy at 298.15 K (Hartree): -422.984105
Free energy at 298.15 K (Hartree): -423.024404
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1840.605006237
Atomization energy at 298.15 K (kcal/mol): -1852.825744012
Atomization enthalpy at 298.15 K (kcal/mol): -1863.49465203
Atomization free energy at 298.15 K (kcal/mol): -1711.123544159