Molecule SMILES: NC12C(NC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.28437, 1.58644, 1.30909
Dipole moment mu (Debye): 2.2673
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1022.2802
Zero-point vibrational energy (Hartree): 0.112013
Internal energy at 0 K (Hartree): -416.755655
Internal energy at 298.15 K (Hartree): -416.747377
Enthalpy at 298.15 K (Hartree): -416.746433
Free energy at 298.15 K (Hartree): -416.788321
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1531.802179756
Atomization energy at 298.15 K (kcal/mol): -1539.939716468
Atomization enthalpy at 298.15 K (kcal/mol): -1548.236640466
Atomization free energy at 298.15 K (kcal/mol): -1429.171200279