Molecule SMILES: C1C2CC3=C(COC3)C12
Rotational constants A, B, C (GHz): 3.63594, 1.42213, 1.12848
Dipole moment mu (Debye): 1.9861
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1096.3301
Zero-point vibrational energy (Hartree): 0.162058
Internal energy at 0 K (Hartree): -385.886308
Internal energy at 298.15 K (Hartree): -385.879116
Enthalpy at 298.15 K (Hartree): -385.878171
Free energy at 298.15 K (Hartree): -385.917932
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1910.653835907
Atomization energy at 298.15 K (kcal/mol): -1923.0283133871
Atomization enthalpy at 298.15 K (kcal/mol): -1933.696593896
Atomization free energy at 298.15 K (kcal/mol): -1781.2432823461