Molecule SMILES: Cc1c(n(nn1)C)C
Rotational constants A, B, C (GHz): 3.36809, 2.01212, 1.29012
Dipole moment mu (Debye): 4.6508
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 952.6668
Zero-point vibrational energy (Hartree): 0.141777
Internal energy at 0 K (Hartree): -360.062636
Internal energy at 298.15 K (Hartree): -360.053924
Enthalpy at 298.15 K (Hartree): -360.05298
Free energy at 298.15 K (Hartree): -360.096522
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1615.670012624
Atomization energy at 298.15 K (kcal/mol): -1625.311688409
Atomization enthalpy at 298.15 K (kcal/mol): -1634.795231926
Atomization free energy at 298.15 K (kcal/mol): -1502.823186627