Molecule SMILES: O=C1CC2C3NC3CN12
Rotational constants A, B, C (GHz): 3.04224, 1.70657, 1.46455
Dipole moment mu (Debye): 5.0476
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 931.2863
Zero-point vibrational energy (Hartree): 0.13929
Internal energy at 0 K (Hartree): -418.008588
Internal energy at 298.15 K (Hartree): -418.00188
Enthalpy at 298.15 K (Hartree): -418.000936
Free energy at 298.15 K (Hartree): -418.039684
Heat capacity at 298.15 K (cal/mol K): 27.036
Atomization energy at 0 K (kcal/mol): -1690.177293739
Atomization energy at 298.15 K (kcal/mol): -1701.077125069
Atomization enthalpy at 298.15 K (kcal/mol): -1710.560041077
Atomization free energy at 298.15 K (kcal/mol): -1573.19016336