Molecule SMILES: CCc1ncn(n1)CC
Rotational constants A, B, C (GHz): 4.35683, 0.90766, 0.81668
Dipole moment mu (Debye): 2.7642
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1497.8197
Zero-point vibrational energy (Hartree): 0.172254
Internal energy at 0 K (Hartree): -399.373999
Internal energy at 298.15 K (Hartree): -399.364704
Enthalpy at 298.15 K (Hartree): -399.36376
Free energy at 298.15 K (Hartree): -399.409227
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1906.862426529
Atomization energy at 298.15 K (kcal/mol): -1918.8045503081
Atomization enthalpy at 298.15 K (kcal/mol): -1930.066454331
Atomization free energy at 298.15 K (kcal/mol): -1772.359637433