Molecule SMILES: C1C2C3C4OC1CC2C34
Rotational constants A, B, C (GHz): 2.65383, 2.25139, 2.05677
Dipole moment mu (Debye): 1.3993
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 820.2328
Zero-point vibrational energy (Hartree): 0.164286
Internal energy at 0 K (Hartree): -385.879683
Internal energy at 298.15 K (Hartree): -385.873974
Enthalpy at 298.15 K (Hartree): -385.87303
Free energy at 298.15 K (Hartree): -385.909251
Heat capacity at 298.15 K (cal/mol K): 25.957
Atomization energy at 0 K (kcal/mol): -1906.4965887821
Atomization energy at 298.15 K (kcal/mol): -1919.801662109
Atomization enthalpy at 298.15 K (kcal/mol): -1930.470570127
Atomization free energy at 298.15 K (kcal/mol): -1775.795876717