Molecule SMILES: CC1OC2C3OC3C12C
Rotational constants A, B, C (GHz): 2.13653, 1.93814, 1.5631
Dipole moment mu (Debye): 2.8196
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 982.2478
Zero-point vibrational energy (Hartree): 0.157752
Internal energy at 0 K (Hartree): -422.958931
Internal energy at 298.15 K (Hartree): -422.9508
Enthalpy at 298.15 K (Hartree): -422.949856
Free energy at 298.15 K (Hartree): -422.991025
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1819.5495692511
Atomization energy at 298.15 K (kcal/mol): -1831.3341882711
Atomization enthalpy at 298.15 K (kcal/mol): -1842.003096289
Atomization free energy at 298.15 K (kcal/mol): -1690.177921248