Molecule SMILES: OC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.94084, 2.34348, 2.07423
Dipole moment mu (Debye): 1.3333
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 714.9387
Zero-point vibrational energy (Hartree): 0.132111
Internal energy at 0 K (Hartree): -346.55247
Internal energy at 298.15 K (Hartree): -346.54659
Enthalpy at 298.15 K (Hartree): -346.545645
Free energy at 298.15 K (Hartree): -346.581928
Heat capacity at 298.15 K (cal/mol K): 25.036
Atomization energy at 0 K (kcal/mol): -1605.3581572271
Atomization energy at 298.15 K (kcal/mol): -1615.889640774
Atomization enthalpy at 298.15 K (kcal/mol): -1624.779560777
Atomization free energy at 298.15 K (kcal/mol): -1497.086499349