Molecule SMILES: CC12C3C1C1CCC3C21
Rotational constants A, B, C (GHz): 3.84039, 1.50753, 1.38059
Dipole moment mu (Debye): 0.2546
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1031.8996
Zero-point vibrational energy (Hartree): 0.18549
Internal energy at 0 K (Hartree): -349.927406
Internal energy at 298.15 K (Hartree): -349.920238
Enthalpy at 298.15 K (Hartree): -349.919293
Free energy at 298.15 K (Hartree): -349.958553
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -2072.7764336381
Atomization energy at 298.15 K (kcal/mol): -2086.9437043311
Atomization enthalpy at 298.15 K (kcal/mol): -2098.79797685
Atomization free energy at 298.15 K (kcal/mol): -1929.9516201841