Molecule SMILES: CC1(CC2CCC2)CO1
Rotational constants A, B, C (GHz): 3.65136, 0.90242, 0.80943
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1514.2455
Zero-point vibrational energy (Hartree): 0.205067
Internal energy at 0 K (Hartree): -388.266295
Internal energy at 298.15 K (Hartree): -388.256788
Enthalpy at 298.15 K (Hartree): -388.255844
Free energy at 298.15 K (Hartree): -388.30131
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -2148.4138584621
Atomization energy at 298.15 K (kcal/mol): -2162.8898635831
Atomization enthalpy at 298.15 K (kcal/mol): -2175.930755621
Atomization free energy at 298.15 K (kcal/mol): -1994.3892643761