Molecule SMILES: C1C2CC3=C(C=NO3)N12
Rotational constants A, B, C (GHz): 4.00939, 1.61288, 1.25393
Dipole moment mu (Debye): 3.3409
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 947.7975
Zero-point vibrational energy (Hartree): 0.115728
Internal energy at 0 K (Hartree): -416.761885
Internal energy at 298.15 K (Hartree): -416.755758
Enthalpy at 298.15 K (Hartree): -416.754814
Free energy at 298.15 K (Hartree): -416.792304
Heat capacity at 298.15 K (cal/mol K): 24.769
Atomization energy at 0 K (kcal/mol): -1535.7115608261
Atomization energy at 298.15 K (kcal/mol): -1545.1988693971
Atomization enthalpy at 298.15 K (kcal/mol): -1553.4957933951
Atomization free energy at 298.15 K (kcal/mol): -1431.6705686261