Molecule SMILES: CCC1(O)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.05123, 1.51475, 1.27735
Dipole moment mu (Debye): 0.5251
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1049.38
Zero-point vibrational energy (Hartree): 0.158215
Internal energy at 0 K (Hartree): -422.952525
Internal energy at 298.15 K (Hartree): -422.944394
Enthalpy at 298.15 K (Hartree): -422.94345
Free energy at 298.15 K (Hartree): -422.984948
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1815.5297465971
Atomization energy at 298.15 K (kcal/mol): -1827.314365617
Atomization enthalpy at 298.15 K (kcal/mol): -1837.983273635
Atomization free energy at 298.15 K (kcal/mol): -1686.364549055