Molecule SMILES: C1C2CC3=C(N=CO3)N12
Rotational constants A, B, C (GHz): 3.9631, 1.67242, 1.28498
Dipole moment mu (Debye): 2.9539
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 932.0687
Zero-point vibrational energy (Hartree): 0.116254
Internal energy at 0 K (Hartree): -416.796959
Internal energy at 298.15 K (Hartree): -416.790863
Enthalpy at 298.15 K (Hartree): -416.789919
Free energy at 298.15 K (Hartree): -416.827357
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1557.7208114921
Atomization energy at 298.15 K (kcal/mol): -1567.2275728421
Atomization enthalpy at 298.15 K (kcal/mol): -1575.52449684
Atomization free energy at 298.15 K (kcal/mol): -1453.6666416031