Molecule SMILES: C1C2CCOC1C=C2
Rotational constants A, B, C (GHz): 2.96062, 2.67153, 2.18992
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 739.0662
Zero-point vibrational energy (Hartree): 0.158052
Internal energy at 0 K (Hartree): -347.811699
Internal energy at 298.15 K (Hartree): -347.805762
Enthalpy at 298.15 K (Hartree): -347.804818
Free energy at 298.15 K (Hartree): -347.841255
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1767.684067874
Atomization energy at 298.15 K (kcal/mol): -1779.9568888961
Atomization enthalpy at 298.15 K (kcal/mol): -1790.033428418
Atomization free energy at 298.15 K (kcal/mol): -1646.102944106