Molecule SMILES: Cc1c(cc([nH]1)N)N
Rotational constants A, B, C (GHz): 3.59985, 1.67777, 1.16224
Dipole moment mu (Debye): 1.2195
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.1645
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1020.8803
Zero-point vibrational energy (Hartree): 0.143051
Internal energy at 0 K (Hartree): -360.07321
Internal energy at 298.15 K (Hartree): -360.064202
Enthalpy at 298.15 K (Hartree): -360.063258
Free energy at 298.15 K (Hartree): -360.106823
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1622.30529279
Atomization energy at 298.15 K (kcal/mol): -1631.7612259111
Atomization enthalpy at 298.15 K (kcal/mol): -1641.244769428
Atomization free energy at 298.15 K (kcal/mol): -1509.287156836