Molecule SMILES: N=C1NC(=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.61834, 1.83342, 1.28609
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 969.211
Zero-point vibrational energy (Hartree): 0.128303
Internal energy at 0 K (Hartree): -434.084973
Internal energy at 298.15 K (Hartree): -434.078153
Enthalpy at 298.15 K (Hartree): -434.077208
Free energy at 298.15 K (Hartree): -434.116166
Heat capacity at 298.15 K (cal/mol K): 27.323
Atomization energy at 0 K (kcal/mol): -1589.50539736
Atomization energy at 298.15 K (kcal/mol): -1599.445767429
Atomization enthalpy at 298.15 K (kcal/mol): -1608.335059923
Atomization free energy at 298.15 K (kcal/mol): -1478.956509321