Molecule SMILES: NC(=O)C12CN1C=NC2
Rotational constants A, B, C (GHz): 3.29454, 1.45045, 1.19646
Dipole moment mu (Debye): 3.26
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1025.5253
Zero-point vibrational energy (Hartree): 0.12623
Internal energy at 0 K (Hartree): -434.082478
Internal energy at 298.15 K (Hartree): -434.074895
Enthalpy at 298.15 K (Hartree): -434.07395
Free energy at 298.15 K (Hartree): -434.114667
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1587.939762405
Atomization energy at 298.15 K (kcal/mol): -1597.401343107
Atomization enthalpy at 298.15 K (kcal/mol): -1606.290635601
Atomization free energy at 298.15 K (kcal/mol): -1478.01587333