Molecule SMILES: CC1OC2C3C1OC23C
Rotational constants A, B, C (GHz): 4.06319, 1.36289, 1.2566
Dipole moment mu (Debye): 1.9909
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1072.1804
Zero-point vibrational energy (Hartree): 0.158793
Internal energy at 0 K (Hartree): -422.991049
Internal energy at 298.15 K (Hartree): -422.983147
Enthalpy at 298.15 K (Hartree): -422.982203
Free energy at 298.15 K (Hartree): -423.02303
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1839.703903313
Atomization energy at 298.15 K (kcal/mol): -1851.6322218941
Atomization enthalpy at 298.15 K (kcal/mol): -1862.301129912
Atomization free energy at 298.15 K (kcal/mol): -1710.261346793