Molecule SMILES: CCc1cnnn1CC
Rotational constants A, B, C (GHz): 1.8549, 1.73419, 1.01245
Dipole moment mu (Debye): 4.8793
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1237.4896
Zero-point vibrational energy (Hartree): 0.171817
Internal energy at 0 K (Hartree): -399.343884
Internal energy at 298.15 K (Hartree): -399.334659
Enthalpy at 298.15 K (Hartree): -399.333715
Free energy at 298.15 K (Hartree): -399.378474
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1887.964992994
Atomization energy at 298.15 K (kcal/mol): -1899.951042403
Atomization enthalpy at 298.15 K (kcal/mol): -1911.212946426
Atomization free energy at 298.15 K (kcal/mol): -1753.061853156