Molecule SMILES: Cn1cc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.79687, 1.75932, 1.21754
Dipole moment mu (Debye): 1.8522
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 971.8545
Zero-point vibrational energy (Hartree): 0.132363
Internal energy at 0 K (Hartree): -376.11412
Internal energy at 298.15 K (Hartree): -376.105703
Enthalpy at 298.15 K (Hartree): -376.104759
Free energy at 298.15 K (Hartree): -376.147079
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1499.372514636
Atomization energy at 298.15 K (kcal/mol): -1508.310125323
Atomization enthalpy at 298.15 K (kcal/mol): -1517.200672835
Atomization free energy at 298.15 K (kcal/mol): -1392.321361763