Molecule SMILES: Cc1c(c(c(o1)N)N)N
Rotational constants A, B, C (GHz): 2.24844, 1.6157, 0.95381
Dipole moment mu (Debye): 0.3812
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1217.7232
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -435.288733
Internal energy at 298.15 K (Hartree): -435.278963
Enthalpy at 298.15 K (Hartree): -435.278018
Free energy at 298.15 K (Hartree): -435.322795
Heat capacity at 298.15 K (cal/mol K): 36.044
Atomization energy at 0 K (kcal/mol): -1717.024011286
Atomization energy at 298.15 K (kcal/mol): -1726.890335293
Atomization enthalpy at 298.15 K (kcal/mol): -1736.965619797
Atomization free energy at 298.15 K (kcal/mol): -1594.904484796