Molecule SMILES: O=C1NC=NC2CC2N1
Rotational constants A, B, C (GHz): 2.95405, 1.62529, 1.11648
Dipole moment mu (Debye): 1.6325
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1040.4173
Zero-point vibrational energy (Hartree): 0.128206
Internal energy at 0 K (Hartree): -434.097425
Internal energy at 298.15 K (Hartree): -434.090227
Enthalpy at 298.15 K (Hartree): -434.089283
Free energy at 298.15 K (Hartree): -434.129271
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1597.319139428
Atomization energy at 298.15 K (kcal/mol): -1607.022311095
Atomization enthalpy at 298.15 K (kcal/mol): -1615.912231098
Atomization free energy at 298.15 K (kcal/mol): -1487.180014766