Molecule SMILES: Cc1nc2n(n1)CCC2
Rotational constants A, B, C (GHz): 4.65685, 1.25464, 1.01685
Dipole moment mu (Debye): 3.2027
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1179.6911
Zero-point vibrational energy (Hartree): 0.151327
Internal energy at 0 K (Hartree): -398.18218
Internal energy at 298.15 K (Hartree): -398.174475
Enthalpy at 298.15 K (Hartree): -398.173531
Free energy at 298.15 K (Hartree): -398.214666
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1786.836897572
Atomization energy at 298.15 K (kcal/mol): -1797.999655173
Atomization enthalpy at 298.15 K (kcal/mol): -1808.075567186
Atomization free energy at 298.15 K (kcal/mol): -1663.98444057