Molecule SMILES: C1C2CC3=C(C=NO3)C12
Rotational constants A, B, C (GHz): 3.97069, 1.54792, 1.21985
Dipole moment mu (Debye): 3.5765
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 985.9469
Zero-point vibrational energy (Hartree): 0.127659
Internal energy at 0 K (Hartree): -400.732375
Internal energy at 298.15 K (Hartree): -400.726116
Enthalpy at 298.15 K (Hartree): -400.725172
Free energy at 298.15 K (Hartree): -400.762907
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1665.7979415801
Atomization energy at 298.15 K (kcal/mol): -1676.0915992161
Atomization enthalpy at 298.15 K (kcal/mol): -1684.981519219
Atomization free energy at 298.15 K (kcal/mol): -1555.4504839301