Molecule SMILES: O=C1NCC2NC12C#C
Rotational constants A, B, C (GHz): 2.65764, 1.65798, 1.18407
Dipole moment mu (Debye): 4.2661
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1023.5618
Zero-point vibrational energy (Hartree): 0.113476
Internal energy at 0 K (Hartree): -416.784996
Internal energy at 298.15 K (Hartree): -416.777236
Enthalpy at 298.15 K (Hartree): -416.776292
Free energy at 298.15 K (Hartree): -416.81718
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1550.213921325
Atomization energy at 298.15 K (kcal/mol): -1558.676507699
Atomization enthalpy at 298.15 K (kcal/mol): -1566.973431697
Atomization free energy at 298.15 K (kcal/mol): -1447.28048251