Molecule SMILES: O=C1NCC11NC1C#C
Rotational constants A, B, C (GHz): 2.80754, 1.36558, 1.0767
Dipole moment mu (Debye): 4.9101
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1112.5925
Zero-point vibrational energy (Hartree): 0.111504
Internal energy at 0 K (Hartree): -416.752747
Internal energy at 298.15 K (Hartree): -416.744274
Enthalpy at 298.15 K (Hartree): -416.74333
Free energy at 298.15 K (Hartree): -416.786313
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1529.977383584
Atomization energy at 298.15 K (kcal/mol): -1537.992556041
Atomization enthalpy at 298.15 K (kcal/mol): -1546.289480039
Atomization free energy at 298.15 K (kcal/mol): -1427.911162207