Molecule SMILES: C1C2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.64601, 2.84448, 2.78789
Dipole moment mu (Debye): 1.6135
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 630.7503
Zero-point vibrational energy (Hartree): 0.133677
Internal energy at 0 K (Hartree): -346.524829
Internal energy at 298.15 K (Hartree): -346.519915
Enthalpy at 298.15 K (Hartree): -346.518971
Free energy at 298.15 K (Hartree): -346.553438
Heat capacity at 298.15 K (cal/mol K): 21.811
Atomization energy at 0 K (kcal/mol): -1588.013180958
Atomization energy at 298.15 K (kcal/mol): -1599.1508381991
Atomization enthalpy at 298.15 K (kcal/mol): -1608.041385711
Atomization free energy at 298.15 K (kcal/mol): -1479.2087679391