Molecule SMILES: Cc1ncn(n1)C2CC2
Rotational constants A, B, C (GHz): 4.72076, 1.05252, 0.90971
Dipole moment mu (Debye): 2.7945
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1304.4508
Zero-point vibrational energy (Hartree): 0.14925
Internal energy at 0 K (Hartree): -398.148301
Internal energy at 298.15 K (Hartree): -398.140041
Enthalpy at 298.15 K (Hartree): -398.139097
Free energy at 298.15 K (Hartree): -398.182083
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1765.577520161
Atomization energy at 298.15 K (kcal/mol): -1776.392010267
Atomization enthalpy at 298.15 K (kcal/mol): -1786.46792228
Atomization free energy at 298.15 K (kcal/mol): -1643.538314823