Molecule SMILES: CC1=CC2COC2C1
Rotational constants A, B, C (GHz): 4.44644, 1.66448, 1.43338
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 927.4177
Zero-point vibrational energy (Hartree): 0.155089
Internal energy at 0 K (Hartree): -347.806023
Internal energy at 298.15 K (Hartree): -347.798931
Enthalpy at 298.15 K (Hartree): -347.797987
Free energy at 298.15 K (Hartree): -347.837224
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1764.12232679
Atomization energy at 298.15 K (kcal/mol): -1775.670374917
Atomization enthalpy at 298.15 K (kcal/mol): -1785.746914439
Atomization free energy at 298.15 K (kcal/mol): -1643.5734553271