Molecule SMILES: CC1=CC2(C)CC1C2O
Rotational constants A, B, C (GHz): 2.75526, 1.41373, 1.15513
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1167.9347
Zero-point vibrational energy (Hartree): 0.18163
Internal energy at 0 K (Hartree): -387.070289
Internal energy at 298.15 K (Hartree): -387.061306
Enthalpy at 298.15 K (Hartree): -387.060362
Free energy at 298.15 K (Hartree): -387.103149
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2025.7609493221
Atomization energy at 298.15 K (kcal/mol): -2038.7886636711
Atomization enthalpy at 298.15 K (kcal/mol): -2050.643563699
Atomization free energy at 298.15 K (kcal/mol): -1883.755035113