Molecule SMILES: O=CC1CC11CCO1
Rotational constants A, B, C (GHz): 4.26003, 1.34715, 1.22805
Dipole moment mu (Debye): 3.4875
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1007.2496
Zero-point vibrational energy (Hartree): 0.129202
Internal energy at 0 K (Hartree): -383.713146
Internal energy at 298.15 K (Hartree): -383.705547
Enthalpy at 298.15 K (Hartree): -383.704603
Free energy at 298.15 K (Hartree): -383.745671
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1569.5079405481
Atomization energy at 298.15 K (kcal/mol): -1578.960108615
Atomization enthalpy at 298.15 K (kcal/mol): -1587.850656127
Atomization free energy at 298.15 K (kcal/mol): -1462.9048291011