Molecule SMILES: c1c(nno1)NC2CC2
Rotational constants A, B, C (GHz): 5.48995, 0.93315, 0.82727
Dipole moment mu (Debye): 4.4066
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1337.6888
Zero-point vibrational energy (Hartree): 0.124889
Internal energy at 0 K (Hartree): -434.017406
Internal energy at 298.15 K (Hartree): -434.009695
Enthalpy at 298.15 K (Hartree): -434.008751
Free energy at 298.15 K (Hartree): -434.05058
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1547.106496757
Atomization energy at 298.15 K (kcal/mol): -1556.4877563071
Atomization enthalpy at 298.15 K (kcal/mol): -1565.37767631
Atomization free energy at 298.15 K (kcal/mol): -1437.8007040471