Molecule SMILES: c1cn2c(n1)CC=C2
Rotational constants A, B, C (GHz): 5.19586, 2.24204, 1.58148
Dipole moment mu (Debye): 3.3086
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 757.0818
Zero-point vibrational energy (Hartree): 0.11085
Internal energy at 0 K (Hartree): -341.628479
Internal energy at 298.15 K (Hartree): -341.622858
Enthalpy at 298.15 K (Hartree): -341.621914
Free energy at 298.15 K (Hartree): -341.657986
Heat capacity at 298.15 K (cal/mol K): 22.494
Atomization energy at 0 K (kcal/mol): -1492.521998883
Atomization energy at 298.15 K (kcal/mol): -1501.4382742641
Atomization enthalpy at 298.15 K (kcal/mol): -1509.142829766
Atomization free energy at 298.15 K (kcal/mol): -1397.291860552