Molecule SMILES: N=C1OCC2NC=NC12
Rotational constants A, B, C (GHz): 3.18049, 1.6772, 1.24155
Dipole moment mu (Debye): 5.3669
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 975.7348
Zero-point vibrational energy (Hartree): 0.128105
Internal energy at 0 K (Hartree): -434.089627
Internal energy at 298.15 K (Hartree): -434.082631
Enthalpy at 298.15 K (Hartree): -434.081687
Free energy at 298.15 K (Hartree): -434.121579
Heat capacity at 298.15 K (cal/mol K): 26.733
Atomization energy at 0 K (kcal/mol): -1592.425824246
Atomization energy at 298.15 K (kcal/mol): -1602.255752731
Atomization enthalpy at 298.15 K (kcal/mol): -1611.145672734
Atomization free energy at 298.15 K (kcal/mol): -1482.353215538