Molecule SMILES: N=C1NCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.0287, 1.52258, 1.10153
Dipole moment mu (Debye): 6.8913
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1069.4317
Zero-point vibrational energy (Hartree): 0.125683
Internal energy at 0 K (Hartree): -434.058199
Internal energy at 298.15 K (Hartree): -434.050224
Enthalpy at 298.15 K (Hartree): -434.049279
Free energy at 298.15 K (Hartree): -434.09124
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1572.704471394
Atomization energy at 298.15 K (kcal/mol): -1581.920068568
Atomization enthalpy at 298.15 K (kcal/mol): -1590.809361062
Atomization free energy at 298.15 K (kcal/mol): -1463.315219987