Molecule SMILES: c1c2n(nn1)C=CCN2
Rotational constants A, B, C (GHz): 3.89542, 1.65793, 1.18205
Dipole moment mu (Debye): 5.6347
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 972.2671
Zero-point vibrational energy (Hartree): 0.116745
Internal energy at 0 K (Hartree): -412.988576
Internal energy at 298.15 K (Hartree): -412.981979
Enthalpy at 298.15 K (Hartree): -412.981035
Free energy at 298.15 K (Hartree): -413.019596
Heat capacity at 298.15 K (cal/mol K): 25.793
Atomization energy at 0 K (kcal/mol): -1517.087093706
Atomization energy at 298.15 K (kcal/mol): -1526.278845538
Atomization enthalpy at 298.15 K (kcal/mol): -1534.575769536
Atomization free energy at 298.15 K (kcal/mol): -1413.063044249