Molecule SMILES: c1c(n[nH]n1)CN2CC2
Rotational constants A, B, C (GHz): 5.113, 0.92008, 0.87516
Dipole moment mu (Debye): 1.3084
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1333.1612
Zero-point vibrational energy (Hartree): 0.138684
Internal energy at 0 K (Hartree): -414.156201
Internal energy at 298.15 K (Hartree): -414.148421
Enthalpy at 298.15 K (Hartree): -414.147476
Free energy at 298.15 K (Hartree): -414.190095
Heat capacity at 298.15 K (cal/mol K): 28.303
Atomization energy at 0 K (kcal/mol): -1621.930669917
Atomization energy at 298.15 K (kcal/mol): -1632.15718409
Atomization enthalpy at 298.15 K (kcal/mol): -1641.639472589
Atomization free energy at 298.15 K (kcal/mol): -1506.339119554