Molecule SMILES: CC1CC2(C)OCC2=C1
Rotational constants A, B, C (GHz): 3.01319, 1.33442, 1.13394
Dipole moment mu (Debye): 1.459
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1183.643
Zero-point vibrational energy (Hartree): 0.182251
Internal energy at 0 K (Hartree): -387.068686
Internal energy at 298.15 K (Hartree): -387.060092
Enthalpy at 298.15 K (Hartree): -387.059148
Free energy at 298.15 K (Hartree): -387.101391
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -2024.7550523951
Atomization energy at 298.15 K (kcal/mol): -2038.0268677451
Atomization enthalpy at 298.15 K (kcal/mol): -2049.881767773
Atomization free energy at 298.15 K (kcal/mol): -1882.651874291