Molecule SMILES: CN1C(=N)CN=C1C=O
Rotational constants A, B, C (GHz): 3.03455, 1.43995, 0.98857
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1134.8432
Zero-point vibrational energy (Hartree): 0.124504
Internal energy at 0 K (Hartree): -434.100244
Internal energy at 298.15 K (Hartree): -434.091647
Enthalpy at 298.15 K (Hartree): -434.090703
Free energy at 298.15 K (Hartree): -434.134216
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1599.088087299
Atomization energy at 298.15 K (kcal/mol): -1607.913373875
Atomization enthalpy at 298.15 K (kcal/mol): -1616.803293878
Atomization free energy at 298.15 K (kcal/mol): -1490.283046771