Molecule SMILES: Cn1cnc(n1)N=CN
Rotational constants A, B, C (GHz): 6.92703, 0.84326, 0.7555
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1464.9432
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -430.284149
Internal energy at 298.15 K (Hartree): -430.275456
Enthalpy at 298.15 K (Hartree): -430.274512
Free energy at 298.15 K (Hartree): -430.318012
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1553.615020105
Atomization energy at 298.15 K (kcal/mol): -1562.379438308
Atomization enthalpy at 298.15 K (kcal/mol): -1571.269358311
Atomization free energy at 298.15 K (kcal/mol): -1444.38139093