Molecule SMILES: C1CC2=CCOC3C1C23
Rotational constants A, B, C (GHz): 2.89891, 1.9371, 1.47499
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 936.7265
Zero-point vibrational energy (Hartree): 0.162816
Internal energy at 0 K (Hartree): -385.861425
Internal energy at 298.15 K (Hartree): -385.854834
Enthalpy at 298.15 K (Hartree): -385.85389
Free energy at 298.15 K (Hartree): -385.892005
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1895.03952946
Atomization energy at 298.15 K (kcal/mol): -1907.7911398491
Atomization enthalpy at 298.15 K (kcal/mol): -1918.460047867
Atomization free energy at 298.15 K (kcal/mol): -1764.973856503