Molecule SMILES: CCC1C2C3OC1C23O
Rotational constants A, B, C (GHz): 3.67299, 1.14037, 1.08185
Dipole moment mu (Debye): 0.8279
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1201.9071
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -422.952465
Internal energy at 298.15 K (Hartree): -422.944206
Enthalpy at 298.15 K (Hartree): -422.943262
Free energy at 298.15 K (Hartree): -422.985329
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1815.4920960571
Atomization energy at 298.15 K (kcal/mol): -1827.1963939251
Atomization enthalpy at 298.15 K (kcal/mol): -1837.865301943
Atomization free energy at 298.15 K (kcal/mol): -1686.603629984