Molecule SMILES: C1C=C2COC3C1C23
Rotational constants A, B, C (GHz): 3.83014, 2.62214, 2.04541
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 704.176
Zero-point vibrational energy (Hartree): 0.133202
Internal energy at 0 K (Hartree): -346.543428
Internal energy at 298.15 K (Hartree): -346.537802
Enthalpy at 298.15 K (Hartree): -346.536858
Free energy at 298.15 K (Hartree): -346.572765
Heat capacity at 298.15 K (cal/mol K): 23.566
Atomization energy at 0 K (kcal/mol): -1599.684220849
Atomization energy at 298.15 K (kcal/mol): -1610.3750916821
Atomization enthalpy at 298.15 K (kcal/mol): -1619.265639194
Atomization free energy at 298.15 K (kcal/mol): -1491.336634382