Molecule SMILES: C1C2CC3=C(N=CO3)C12
Rotational constants A, B, C (GHz): 3.91821, 1.59945, 1.2469
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 971.368
Zero-point vibrational energy (Hartree): 0.128089
Internal energy at 0 K (Hartree): -400.765805
Internal energy at 298.15 K (Hartree): -400.759575
Enthalpy at 298.15 K (Hartree): -400.758631
Free energy at 298.15 K (Hartree): -400.796304
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1686.77556745
Atomization energy at 298.15 K (kcal/mol): -1697.087422847
Atomization enthalpy at 298.15 K (kcal/mol): -1705.97734285
Atomization free energy at 298.15 K (kcal/mol): -1576.4074020031