Molecule SMILES: Cn1ncc(n1)N=CN
Rotational constants A, B, C (GHz): 4.99318, 0.90146, 0.76897
Dipole moment mu (Debye): 3.1786
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1434.7739
Zero-point vibrational energy (Hartree): 0.125813
Internal energy at 0 K (Hartree): -430.262284
Internal energy at 298.15 K (Hartree): -430.253445
Enthalpy at 298.15 K (Hartree): -430.252501
Free energy at 298.15 K (Hartree): -430.297249
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1539.89453582
Atomization energy at 298.15 K (kcal/mol): -1548.567337709
Atomization enthalpy at 298.15 K (kcal/mol): -1557.457257712
Atomization free energy at 298.15 K (kcal/mol): -1431.352421563