Molecule SMILES: C1CC2(CC=C1)COC2
Rotational constants A, B, C (GHz): 3.19541, 1.29592, 1.15152
Dipole moment mu (Debye): 1.8856
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1149.9274
Zero-point vibrational energy (Hartree): 0.18465
Internal energy at 0 K (Hartree): -387.08704
Internal energy at 298.15 K (Hartree): -387.078999
Enthalpy at 298.15 K (Hartree): -387.078055
Free energy at 298.15 K (Hartree): -387.12018
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -2036.2723525811
Atomization energy at 298.15 K (kcal/mol): -2049.891180408
Atomization enthalpy at 298.15 K (kcal/mol): -2061.746080436
Atomization free energy at 298.15 K (kcal/mol): -1894.4421408921