Molecule SMILES: CC12C3OC(C13)C2(C)C
Rotational constants A, B, C (GHz): 2.14176, 1.93207, 1.50734
Dipole moment mu (Debye): 1.7973
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1021.2992
Zero-point vibrational energy (Hartree): 0.18071
Internal energy at 0 K (Hartree): -387.034864
Internal energy at 298.15 K (Hartree): -387.026096
Enthalpy at 298.15 K (Hartree): -387.025152
Free energy at 298.15 K (Hartree): -387.067339
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -2003.5314429971
Atomization energy at 298.15 K (kcal/mol): -2016.694071781
Atomization enthalpy at 298.15 K (kcal/mol): -2028.548971809
Atomization free energy at 298.15 K (kcal/mol): -1861.283937823