Molecule SMILES: CC1C=C(C)C2COC12
Rotational constants A, B, C (GHz): 2.37752, 1.65885, 1.13955
Dipole moment mu (Debye): 1.7663
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1154.0177
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -387.095038
Internal energy at 298.15 K (Hartree): -387.086439
Enthalpy at 298.15 K (Hartree): -387.085495
Free energy at 298.15 K (Hartree): -387.128034
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -2041.2911695631
Atomization energy at 298.15 K (kcal/mol): -2054.5598473681
Atomization enthalpy at 298.15 K (kcal/mol): -2066.414747396
Atomization free energy at 298.15 K (kcal/mol): -1899.3705965781