Molecule SMILES: O=C1CC2CN2C(=O)N1
Rotational constants A, B, C (GHz): 2.68622, 1.71167, 1.11727
Dipole moment mu (Debye): 3.3373
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1023.7815
Zero-point vibrational energy (Hartree): 0.11497
Internal energy at 0 K (Hartree): -453.998546
Internal energy at 298.15 K (Hartree): -453.991392
Enthalpy at 298.15 K (Hartree): -453.990448
Free energy at 298.15 K (Hartree): -454.030489
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1547.542615512
Atomization energy at 298.15 K (kcal/mol): -1556.384844831
Atomization enthalpy at 298.15 K (kcal/mol): -1564.681768829
Atomization free energy at 298.15 K (kcal/mol): -1444.2019233561