Molecule SMILES: N=C1NC=NC11COC1
Rotational constants A, B, C (GHz): 2.92447, 1.63016, 1.23303
Dipole moment mu (Debye): 5.1884
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 999.0996
Zero-point vibrational energy (Hartree): 0.12617
Internal energy at 0 K (Hartree): -434.061639
Internal energy at 298.15 K (Hartree): -434.054023
Enthalpy at 298.15 K (Hartree): -434.053079
Free energy at 298.15 K (Hartree): -434.094193
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1574.863102354
Atomization energy at 298.15 K (kcal/mol): -1584.303975259
Atomization enthalpy at 298.15 K (kcal/mol): -1593.193895262
Atomization free energy at 298.15 K (kcal/mol): -1465.168254064