Molecule SMILES: CN1CCNC(=O)C1=N
Rotational constants A, B, C (GHz): 2.32062, 1.79004, 1.04522
Dipole moment mu (Debye): 5.3813
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1123.3313
Zero-point vibrational energy (Hartree): 0.150518
Internal energy at 0 K (Hartree): -435.313384
Internal energy at 298.15 K (Hartree): -435.304931
Enthalpy at 298.15 K (Hartree): -435.303987
Free energy at 298.15 K (Hartree): -435.346594
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1732.492735645
Atomization energy at 298.15 K (kcal/mol): -1743.185489005
Atomization enthalpy at 298.15 K (kcal/mol): -1753.261401018
Atomization free energy at 298.15 K (kcal/mol): -1609.838571487