Molecule SMILES: CC1=CCC(OC1)(C)C
Rotational constants A, B, C (GHz): 3.1532, 1.16986, 1.07071
Dipole moment mu (Debye): 1.1275
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1285.6426
Zero-point vibrational energy (Hartree): 0.204607
Internal energy at 0 K (Hartree): -388.316896
Internal energy at 298.15 K (Hartree): -388.307256
Enthalpy at 298.15 K (Hartree): -388.306312
Free energy at 298.15 K (Hartree): -388.350449
Heat capacity at 298.15 K (cal/mol K): 37.624
Atomization energy at 0 K (kcal/mol): -2180.1664413711
Atomization energy at 298.15 K (kcal/mol): -2194.5589877951
Atomization enthalpy at 298.15 K (kcal/mol): -2207.599879833
Atomization free energy at 298.15 K (kcal/mol): -2025.2244291271