Molecule SMILES: O=CNC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.13994, 1.16089, 0.97566
Dipole moment mu (Debye): 4.407
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1178.9988
Zero-point vibrational energy (Hartree): 0.12621
Internal energy at 0 K (Hartree): -434.074632
Internal energy at 298.15 K (Hartree): -434.06704
Enthalpy at 298.15 K (Hartree): -434.066095
Free energy at 298.15 K (Hartree): -434.107362
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1583.016326791
Atomization energy at 298.15 K (kcal/mol): -1592.472259912
Atomization enthalpy at 298.15 K (kcal/mol): -1601.361552406
Atomization free energy at 298.15 K (kcal/mol): -1473.431920085