Molecule SMILES: CC1(CC1)n2cnnn2
Rotational constants A, B, C (GHz): 3.64947, 1.22301, 1.19846
Dipole moment mu (Debye): 5.9248
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1099.4653
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -414.15959
Internal energy at 298.15 K (Hartree): -414.151686
Enthalpy at 298.15 K (Hartree): -414.150741
Free energy at 298.15 K (Hartree): -414.192775
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1624.057297918
Atomization energy at 298.15 K (kcal/mol): -1634.206000975
Atomization enthalpy at 298.15 K (kcal/mol): -1643.688289474
Atomization free energy at 298.15 K (kcal/mol): -1508.020843674