Molecule SMILES: c1nc(c(o1)N2CC2)N
Rotational constants A, B, C (GHz): 3.14388, 1.39418, 1.04574
Dipole moment mu (Debye): 2.1281
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1123.7499
Zero-point vibrational energy (Hartree): 0.125931
Internal energy at 0 K (Hartree): -434.058924
Internal energy at 298.15 K (Hartree): -434.051083
Enthalpy at 298.15 K (Hartree): -434.050139
Free energy at 298.15 K (Hartree): -434.091691
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1573.159415419
Atomization energy at 298.15 K (kcal/mol): -1582.459098799
Atomization enthalpy at 298.15 K (kcal/mol): -1591.349018802
Atomization free energy at 298.15 K (kcal/mol): -1463.598226546