Molecule SMILES: C#CC12CC3=NCC1N23
Rotational constants A, B, C (GHz): 4.3869, 1.42109, 1.21457
Dipole moment mu (Debye): 1.9633
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 993.6219
Zero-point vibrational energy (Hartree): 0.112441
Internal energy at 0 K (Hartree): -379.5308
Internal energy at 298.15 K (Hartree): -379.523836
Enthalpy at 298.15 K (Hartree): -379.522892
Free energy at 298.15 K (Hartree): -379.56189
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1527.379496324
Atomization energy at 298.15 K (kcal/mol): -1536.3422073711
Atomization enthalpy at 298.15 K (kcal/mol): -1544.639131369
Atomization free energy at 298.15 K (kcal/mol): -1424.0155863351