Molecule SMILES: CN=C1ON=C2CCN12
Rotational constants A, B, C (GHz): 3.96096, 1.30217, 1.00914
Dipole moment mu (Debye): 4.0791
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1155.9006
Zero-point vibrational energy (Hartree): 0.124745
Internal energy at 0 K (Hartree): -434.014567
Internal energy at 298.15 K (Hartree): -434.006558
Enthalpy at 298.15 K (Hartree): -434.005614
Free energy at 298.15 K (Hartree): -434.047691
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1545.324998706
Atomization energy at 298.15 K (kcal/mol): -1554.519260574
Atomization enthalpy at 298.15 K (kcal/mol): -1563.409180577
Atomization free energy at 298.15 K (kcal/mol): -1435.987830546