Molecule SMILES: C1CCc2c(nno2)C1
Rotational constants A, B, C (GHz): 3.3856, 1.54182, 1.10629
Dipole moment mu (Debye): 4.4925
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1060.3265
Zero-point vibrational energy (Hartree): 0.138815
Internal energy at 0 K (Hartree): -418.017389
Internal energy at 298.15 K (Hartree): -418.010457
Enthalpy at 298.15 K (Hartree): -418.009513
Free energy at 298.15 K (Hartree): -418.048712
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1695.700000448
Atomization energy at 298.15 K (kcal/mol): -1706.4592697621
Atomization enthalpy at 298.15 K (kcal/mol): -1715.9421857701
Atomization free energy at 298.15 K (kcal/mol): -1578.8553146121