Molecule SMILES: c1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 6.65405, 2.97219, 2.10967
Dipole moment mu (Debye): 3.7353
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 596.5324
Zero-point vibrational energy (Hartree): 0.105012
Internal energy at 0 K (Hartree): -303.49932
Internal energy at 298.15 K (Hartree): -303.493938
Enthalpy at 298.15 K (Hartree): -303.492994
Free energy at 298.15 K (Hartree): -303.528757
Heat capacity at 298.15 K (cal/mol K): 19.872
Atomization energy at 0 K (kcal/mol): -1315.3216149
Atomization energy at 298.15 K (kcal/mol): -1323.498684679
Atomization enthalpy at 298.15 K (kcal/mol): -1330.610871685
Atomization free energy at 298.15 K (kcal/mol): -1229.174669344