Molecule SMILES: c1c2c(co1)NCCN2
Rotational constants A, B, C (GHz): 3.50512, 1.54488, 1.11099
Dipole moment mu (Debye): 2.2048
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1051.2334
Zero-point vibrational energy (Hartree): 0.140171
Internal energy at 0 K (Hartree): -418.018504
Internal energy at 298.15 K (Hartree): -418.011448
Enthalpy at 298.15 K (Hartree): -418.010504
Free energy at 298.15 K (Hartree): -418.049912
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1696.399672983
Atomization energy at 298.15 K (kcal/mol): -1707.081131181
Atomization enthalpy at 298.15 K (kcal/mol): -1716.564047189
Atomization free energy at 298.15 K (kcal/mol): -1579.608325412