Molecule SMILES: c1ncn(n1)CC2CC2
Rotational constants A, B, C (GHz): 4.88308, 0.97069, 0.88269
Dipole moment mu (Debye): 3.2631
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1325.7867
Zero-point vibrational energy (Hartree): 0.150552
Internal energy at 0 K (Hartree): -398.139465
Internal energy at 298.15 K (Hartree): -398.131627
Enthalpy at 298.15 K (Hartree): -398.130683
Free energy at 298.15 K (Hartree): -398.1732
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1760.032850637
Atomization energy at 298.15 K (kcal/mol): -1771.112149541
Atomization enthalpy at 298.15 K (kcal/mol): -1781.188061554
Atomization free energy at 298.15 K (kcal/mol): -1637.9641523761