Molecule SMILES: CC1C2(C)CCC1(C)O2
Rotational constants A, B, C (GHz): 2.21385, 1.58024, 1.40568
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1125.9911
Zero-point vibrational energy (Hartree): 0.204866
Internal energy at 0 K (Hartree): -388.299756
Internal energy at 298.15 K (Hartree): -388.290449
Enthalpy at 298.15 K (Hartree): -388.289505
Free energy at 298.15 K (Hartree): -388.332787
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -2169.4109371111
Atomization energy at 298.15 K (kcal/mol): -2184.0124440321
Atomization enthalpy at 298.15 K (kcal/mol): -2197.05333607
Atomization free energy at 298.15 K (kcal/mol): -2014.1413651691