Molecule SMILES: c1c(nno1)N2CCC2
Rotational constants A, B, C (GHz): 5.1357, 1.07834, 0.91929
Dipole moment mu (Debye): 4.512
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1220.9916
Zero-point vibrational energy (Hartree): 0.125503
Internal energy at 0 K (Hartree): -434.01559
Internal energy at 298.15 K (Hartree): -434.008152
Enthalpy at 298.15 K (Hartree): -434.007208
Free energy at 298.15 K (Hartree): -434.048352
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1545.966940413
Atomization energy at 298.15 K (kcal/mol): -1555.5195099201
Atomization enthalpy at 298.15 K (kcal/mol): -1564.409429923
Atomization free energy at 298.15 K (kcal/mol): -1436.4026139951