Molecule SMILES: CC1CCC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.49059, 1.14239, 1.00215
Dipole moment mu (Debye): 1.1726
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1300.1445
Zero-point vibrational energy (Hartree): 0.207102
Internal energy at 0 K (Hartree): -388.298367
Internal energy at 298.15 K (Hartree): -388.289696
Enthalpy at 298.15 K (Hartree): -388.288752
Free energy at 298.15 K (Hartree): -388.331206
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -2168.5393271101
Atomization energy at 298.15 K (kcal/mol): -2183.5399297551
Atomization enthalpy at 298.15 K (kcal/mol): -2196.580821793
Atomization free energy at 298.15 K (kcal/mol): -2013.1492734401