Molecule SMILES: CC1CC1(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.63059, 1.19662, 1.13055
Dipole moment mu (Debye): 1.2788
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1266.0459
Zero-point vibrational energy (Hartree): 0.203401
Internal energy at 0 K (Hartree): -388.266893
Internal energy at 298.15 K (Hartree): -388.256721
Enthalpy at 298.15 K (Hartree): -388.255777
Free energy at 298.15 K (Hartree): -388.301551
Heat capacity at 298.15 K (cal/mol K): 39.22
Atomization energy at 0 K (kcal/mol): -2148.789108844
Atomization energy at 298.15 K (kcal/mol): -2162.8478204801
Atomization enthalpy at 298.15 K (kcal/mol): -2175.888712518
Atomization free energy at 298.15 K (kcal/mol): -1994.5404940451