Molecule SMILES: c1c(c(no1)N2CC2)N
Rotational constants A, B, C (GHz): 2.93598, 1.49075, 1.04731
Dipole moment mu (Debye): 3.0225
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1107.3485
Zero-point vibrational energy (Hartree): 0.125745
Internal energy at 0 K (Hartree): -434.018941
Internal energy at 298.15 K (Hartree): -434.011088
Enthalpy at 298.15 K (Hartree): -434.010144
Free energy at 298.15 K (Hartree): -434.051673
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1548.069723072
Atomization energy at 298.15 K (kcal/mol): -1557.361876344
Atomization enthalpy at 298.15 K (kcal/mol): -1566.251796347
Atomization free energy at 298.15 K (kcal/mol): -1438.486571384