Molecule SMILES: c1c(cncn1)CC#N
Rotational constants A, B, C (GHz): 4.12775, 1.03916, 0.9495
Dipole moment mu (Debye): 3.3588
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1202.7068
Zero-point vibrational energy (Hartree): 0.103585
Internal energy at 0 K (Hartree): -395.792363
Internal energy at 298.15 K (Hartree): -395.784971
Enthalpy at 298.15 K (Hartree): -395.784027
Free energy at 298.15 K (Hartree): -395.827734
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1542.908461547
Atomization energy at 298.15 K (kcal/mol): -1550.713418489
Atomization enthalpy at 298.15 K (kcal/mol): -1558.417346482
Atomization free energy at 298.15 K (kcal/mol): -1448.608291554