Molecule SMILES: CC1=CC2(C)C3OC2C13
Rotational constants A, B, C (GHz): 3.22792, 1.52384, 1.18063
Dipole moment mu (Debye): 1.9924
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1090.7228
Zero-point vibrational energy (Hartree): 0.15812
Internal energy at 0 K (Hartree): -385.825574
Internal energy at 298.15 K (Hartree): -385.817671
Enthalpy at 298.15 K (Hartree): -385.816727
Free energy at 298.15 K (Hartree): -385.857426
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1872.5427043011
Atomization energy at 298.15 K (kcal/mol): -1884.4710228821
Atomization enthalpy at 298.15 K (kcal/mol): -1895.1399309
Atomization free energy at 298.15 K (kcal/mol): -1743.275222792