Molecule SMILES: OC12C3CC1CCCC23
Rotational constants A, B, C (GHz): 2.4495, 1.63315, 1.51675
Dipole moment mu (Debye): 1.376
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1023.2668
Zero-point vibrational energy (Hartree): 0.185403
Internal energy at 0 K (Hartree): -387.074035
Internal energy at 298.15 K (Hartree): -387.066359
Enthalpy at 298.15 K (Hartree): -387.065415
Free energy at 298.15 K (Hartree): -387.105621
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -2028.111598036
Atomization energy at 298.15 K (kcal/mol): -2041.9594666481
Atomization enthalpy at 298.15 K (kcal/mol): -2053.814366676
Atomization free energy at 298.15 K (kcal/mol): -1885.306237361