Molecule SMILES: O=C1NC=NC2CNC12
Rotational constants A, B, C (GHz): 2.66108, 1.8642, 1.23974
Dipole moment mu (Debye): 1.0697
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 977.9473
Zero-point vibrational energy (Hartree): 0.128227
Internal energy at 0 K (Hartree): -434.085569
Internal energy at 298.15 K (Hartree): -434.078541
Enthalpy at 298.15 K (Hartree): -434.077597
Free energy at 298.15 K (Hartree): -434.117278
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1589.879392724
Atomization energy at 298.15 K (kcal/mol): -1599.689240921
Atomization enthalpy at 298.15 K (kcal/mol): -1608.579160924
Atomization free energy at 298.15 K (kcal/mol): -1479.654299329