Molecule SMILES: NC1=CN=C(O1)C1CN1
Rotational constants A, B, C (GHz): 5.43158, 0.98976, 0.891
Dipole moment mu (Debye): 3.2043
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1282.2458
Zero-point vibrational energy (Hartree): 0.126505
Internal energy at 0 K (Hartree): -434.068372
Internal energy at 298.15 K (Hartree): -434.0604
Enthalpy at 298.15 K (Hartree): -434.059456
Free energy at 298.15 K (Hartree): -434.101532
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1579.088120451
Atomization energy at 298.15 K (kcal/mol): -1588.305600152
Atomization enthalpy at 298.15 K (kcal/mol): -1597.195520155
Atomization free energy at 298.15 K (kcal/mol): -1469.773542615