Molecule SMILES: O=C1NCC=CC2NC12
Rotational constants A, B, C (GHz): 2.45326, 1.79337, 1.27885
Dipole moment mu (Debye): 3.2048
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1003.6884
Zero-point vibrational energy (Hartree): 0.139341
Internal energy at 0 K (Hartree): -418.012544
Internal energy at 298.15 K (Hartree): -418.005152
Enthalpy at 298.15 K (Hartree): -418.004208
Free energy at 298.15 K (Hartree): -418.044297
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1692.659719343
Atomization energy at 298.15 K (kcal/mol): -1703.1303345171
Atomization enthalpy at 298.15 K (kcal/mol): -1712.613250525
Atomization free energy at 298.15 K (kcal/mol): -1576.084862377