Molecule SMILES: O=C1NC2CCN=C2N1
Rotational constants A, B, C (GHz): 4.4417, 1.30981, 1.05778
Dipole moment mu (Debye): 3.0748
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1083.0376
Zero-point vibrational energy (Hartree): 0.128773
Internal energy at 0 K (Hartree): -434.134795
Internal energy at 298.15 K (Hartree): -434.127999
Enthalpy at 298.15 K (Hartree): -434.127055
Free energy at 298.15 K (Hartree): -434.165957
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1620.769150758
Atomization energy at 298.15 K (kcal/mol): -1630.7245810431
Atomization enthalpy at 298.15 K (kcal/mol): -1639.614501046
Atomization free energy at 298.15 K (kcal/mol): -1510.20080994