Molecule SMILES: Cn1ccnn1
Rotational constants A, B, C (GHz): 9.46656, 3.76303, 2.73947
Dipole moment mu (Debye): 4.458
Isotropic polarizability alpha (Bohr^3): 47.81
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 465.914
Zero-point vibrational energy (Hartree): 0.086738
Internal energy at 0 K (Hartree): -281.469893
Internal energy at 298.15 K (Hartree): -281.46469
Enthalpy at 298.15 K (Hartree): -281.463746
Free energy at 298.15 K (Hartree): -281.498675
Heat capacity at 298.15 K (cal/mol K): 17.769
Atomization energy at 0 K (kcal/mol): -1052.099787161
Atomization energy at 298.15 K (kcal/mol): -1058.610820545
Atomization enthalpy at 298.15 K (kcal/mol): -1064.53764305
Atomization free energy at 298.15 K (kcal/mol): -981.046315582