Molecule SMILES: c1nc(no1)N2CCC2
Rotational constants A, B, C (GHz): 5.19156, 1.10694, 0.93842
Dipole moment mu (Debye): 2.161
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1203.7829
Zero-point vibrational energy (Hartree): 0.126668
Internal energy at 0 K (Hartree): -434.04731
Internal energy at 298.15 K (Hartree): -434.039925
Enthalpy at 298.15 K (Hartree): -434.038981
Free energy at 298.15 K (Hartree): -434.079993
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1565.871525893
Atomization energy at 298.15 K (kcal/mol): -1575.457353377
Atomization enthalpy at 298.15 K (kcal/mol): -1584.34727338
Atomization free energy at 298.15 K (kcal/mol): -1456.257626264