Molecule SMILES: C1OC2C1C21OCC=C1
Rotational constants A, B, C (GHz): 4.21043, 1.34072, 1.19819
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1049.4901
Zero-point vibrational energy (Hartree): 0.136362
Internal energy at 0 K (Hartree): -421.770179
Internal energy at 298.15 K (Hartree): -421.762995
Enthalpy at 298.15 K (Hartree): -421.762051
Free energy at 298.15 K (Hartree): -421.802037
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1701.448610397
Atomization energy at 298.15 K (kcal/mol): -1712.050374952
Atomization enthalpy at 298.15 K (kcal/mol): -1721.53329096
Atomization free energy at 298.15 K (kcal/mol): -1585.299832042