Molecule SMILES: N=C1OC=C2NCCN12
Rotational constants A, B, C (GHz): 3.29531, 1.65556, 1.12484
Dipole moment mu (Debye): 4.4532
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1026.8266
Zero-point vibrational energy (Hartree): 0.127765
Internal energy at 0 K (Hartree): -434.080435
Internal energy at 298.15 K (Hartree): -434.073205
Enthalpy at 298.15 K (Hartree): -434.072261
Free energy at 298.15 K (Hartree): -434.112188
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1586.657761518
Atomization energy at 298.15 K (kcal/mol): -1596.340852897
Atomization enthalpy at 298.15 K (kcal/mol): -1605.2307729
Atomization free energy at 298.15 K (kcal/mol): -1476.460278519