Molecule SMILES: CN1C(=N)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.29421, 2.10153, 1.19281
Dipole moment mu (Debye): 1.5927
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1002.3496
Zero-point vibrational energy (Hartree): 0.125963
Internal energy at 0 K (Hartree): -434.09168
Internal energy at 298.15 K (Hartree): -434.083979
Enthalpy at 298.15 K (Hartree): -434.083035
Free energy at 298.15 K (Hartree): -434.123886
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1593.714100223
Atomization energy at 298.15 K (kcal/mol): -1603.101634863
Atomization enthalpy at 298.15 K (kcal/mol): -1611.991554866
Atomization free energy at 298.15 K (kcal/mol): -1483.800878801