Molecule SMILES: CCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.86295, 1.81841, 1.53721
Dipole moment mu (Debye): 1.8514
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 893.0927
Zero-point vibrational energy (Hartree): 0.153481
Internal energy at 0 K (Hartree): -347.715223
Internal energy at 298.15 K (Hartree): -347.708087
Enthalpy at 298.15 K (Hartree): -347.707143
Free energy at 298.15 K (Hartree): -347.74659
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1707.14450959
Atomization energy at 298.15 K (kcal/mol): -1718.664947321
Atomization enthalpy at 298.15 K (kcal/mol): -1728.741486843
Atomization free energy at 298.15 K (kcal/mol): -1586.6998046211