Molecule SMILES: O=C1NC2C(NC12)C#C
Rotational constants A, B, C (GHz): 5.60815, 1.03064, 0.94728
Dipole moment mu (Debye): 4.0605
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1187.1222
Zero-point vibrational energy (Hartree): 0.112779
Internal energy at 0 K (Hartree): -416.752726
Internal energy at 298.15 K (Hartree): -416.744957
Enthalpy at 298.15 K (Hartree): -416.744013
Free energy at 298.15 K (Hartree): -416.785187
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1529.964205895
Atomization energy at 298.15 K (kcal/mol): -1538.421144688
Atomization enthalpy at 298.15 K (kcal/mol): -1546.718068686
Atomization free energy at 298.15 K (kcal/mol): -1427.204587073