Molecule SMILES: CC1(C)CC2(O)CC1C2
Rotational constants A, B, C (GHz): 2.84343, 1.32073, 1.29343
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1148.4487
Zero-point vibrational energy (Hartree): 0.206275
Internal energy at 0 K (Hartree): -388.290794
Internal energy at 298.15 K (Hartree): -388.282078
Enthalpy at 298.15 K (Hartree): -388.281134
Free energy at 298.15 K (Hartree): -388.323047
Heat capacity at 298.15 K (cal/mol K): 36.297
Atomization energy at 0 K (kcal/mol): -2163.7872014531
Atomization energy at 298.15 K (kcal/mol): -2178.7595661931
Atomization enthalpy at 298.15 K (kcal/mol): -2191.800458231
Atomization free energy at 298.15 K (kcal/mol): -2008.029427509