Molecule SMILES: OC1C2(CC2)CC11CO1
Rotational constants A, B, C (GHz): 3.06234, 1.3121, 1.09654
Dipole moment mu (Debye): 0.8041
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1152.4774
Zero-point vibrational energy (Hartree): 0.157878
Internal energy at 0 K (Hartree): -422.972094
Internal energy at 298.15 K (Hartree): -422.963475
Enthalpy at 298.15 K (Hartree): -422.962531
Free energy at 298.15 K (Hartree): -423.005259
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1827.8094702181
Atomization energy at 298.15 K (kcal/mol): -1839.2878648461
Atomization enthalpy at 298.15 K (kcal/mol): -1849.956772864
Atomization free energy at 298.15 K (kcal/mol): -1699.1098843541