Molecule SMILES: NC1=NC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.61339, 1.32286, 1.09714
Dipole moment mu (Debye): 3.7145
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1062.164
Zero-point vibrational energy (Hartree): 0.102263
Internal energy at 0 K (Hartree): -432.881416
Internal energy at 298.15 K (Hartree): -432.874029
Enthalpy at 298.15 K (Hartree): -432.873085
Free energy at 298.15 K (Hartree): -432.913147
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1462.114167761
Atomization energy at 298.15 K (kcal/mol): -1469.921634739
Atomization enthalpy at 298.15 K (kcal/mol): -1477.625562732
Atomization free energy at 298.15 K (kcal/mol): -1365.273841336