Molecule SMILES: c1c(c2c([nH]1)NCC2)N
Rotational constants A, B, C (GHz): 3.07859, 1.53226, 1.04468
Dipole moment mu (Debye): 0.7524
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.1586
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1122.52
Zero-point vibrational energy (Hartree): 0.151479
Internal energy at 0 K (Hartree): -398.146068
Internal energy at 298.15 K (Hartree): -398.137939
Enthalpy at 298.15 K (Hartree): -398.136995
Free energy at 298.15 K (Hartree): -398.178385
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1764.176292564
Atomization energy at 298.15 K (kcal/mol): -1775.0729863491
Atomization enthalpy at 298.15 K (kcal/mol): -1785.148898362
Atomization free energy at 298.15 K (kcal/mol): -1641.217786541