Molecule SMILES: CC1(C)CC2OCC=C12
Rotational constants A, B, C (GHz): 3.2061, 1.29584, 1.14666
Dipole moment mu (Debye): 1.6205
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1175.3328
Zero-point vibrational energy (Hartree): 0.182238
Internal energy at 0 K (Hartree): -387.068655
Internal energy at 298.15 K (Hartree): -387.060038
Enthalpy at 298.15 K (Hartree): -387.059094
Free energy at 298.15 K (Hartree): -387.101351
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -2024.735599616
Atomization energy at 298.15 K (kcal/mol): -2037.9929822591
Atomization enthalpy at 298.15 K (kcal/mol): -2049.847882287
Atomization free energy at 298.15 K (kcal/mol): -1882.6267739311