Molecule SMILES: CC1C2(C)COCC12C
Rotational constants A, B, C (GHz): 1.8292, 1.61986, 1.54575
Dipole moment mu (Debye): 1.5806
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1126.7465
Zero-point vibrational energy (Hartree): 0.205244
Internal energy at 0 K (Hartree): -388.2976
Internal energy at 298.15 K (Hartree): -388.287973
Enthalpy at 298.15 K (Hartree): -388.287029
Free energy at 298.15 K (Hartree): -388.33106
Heat capacity at 298.15 K (cal/mol K): 36.948
Atomization energy at 0 K (kcal/mol): -2168.058027707
Atomization energy at 298.15 K (kcal/mol): -2182.4587317481
Atomization enthalpy at 298.15 K (kcal/mol): -2195.499623786
Atomization free energy at 298.15 K (kcal/mol): -2013.057657126