Molecule SMILES: NC1C2C(C#N)N2C1=O
Rotational constants A, B, C (GHz): 2.14567, 1.67861, 1.56904
Dipole moment mu (Debye): 3.8393
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 939.7469
Zero-point vibrational energy (Hartree): 0.1013
Internal energy at 0 K (Hartree): -432.839499
Internal energy at 298.15 K (Hartree): -432.831625
Enthalpy at 298.15 K (Hartree): -432.830681
Free energy at 298.15 K (Hartree): -432.87196
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1435.810873008
Atomization energy at 298.15 K (kcal/mol): -1443.312743103
Atomization enthalpy at 298.15 K (kcal/mol): -1451.016671096
Atomization free energy at 298.15 K (kcal/mol): -1339.428628153