Molecule SMILES: O=C1NCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.69659, 1.81586, 1.19636
Dipole moment mu (Debye): 6.6233
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 985.0365
Zero-point vibrational energy (Hartree): 0.114603
Internal energy at 0 K (Hartree): -453.968174
Internal energy at 298.15 K (Hartree): -453.960852
Enthalpy at 298.15 K (Hartree): -453.959908
Free energy at 298.15 K (Hartree): -454.00006
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1528.483912164
Atomization energy at 298.15 K (kcal/mol): -1537.220719971
Atomization enthalpy at 298.15 K (kcal/mol): -1545.517643969
Atomization free energy at 298.15 K (kcal/mol): -1425.107451995