Molecule SMILES: C1C2N=C3CN=CN3C12
Rotational constants A, B, C (GHz): 4.13026, 1.60177, 1.26547
Dipole moment mu (Debye): 2.7077
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 961.1558
Zero-point vibrational energy (Hartree): 0.12779
Internal energy at 0 K (Hartree): -396.932286
Internal energy at 298.15 K (Hartree): -396.925843
Enthalpy at 298.15 K (Hartree): -396.924899
Free energy at 298.15 K (Hartree): -396.963179
Heat capacity at 298.15 K (cal/mol K): 25.78
Atomization energy at 0 K (kcal/mol): -1630.36878344
Atomization energy at 298.15 K (kcal/mol): -1640.546351911
Atomization enthalpy at 298.15 K (kcal/mol): -1649.436271914
Atomization free energy at 298.15 K (kcal/mol): -1519.8876663731