Molecule SMILES: c1cnn2c(n1)ncn2
Rotational constants A, B, C (GHz): 4.14671, 1.90293, 1.30436
Dipole moment mu (Debye): 2.7709
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 856.5511
Zero-point vibrational energy (Hartree): 0.082507
Internal energy at 0 K (Hartree): -427.869998
Internal energy at 298.15 K (Hartree): -427.86461
Enthalpy at 298.15 K (Hartree): -427.863666
Free energy at 298.15 K (Hartree): -427.899774
Heat capacity at 298.15 K (cal/mol K): 21.138
Atomization energy at 0 K (kcal/mol): -1294.416780074
Atomization energy at 298.15 K (kcal/mol): -1301.700904546
Atomization enthalpy at 298.15 K (kcal/mol): -1308.218840529
Atomization free energy at 298.15 K (kcal/mol): -1209.36044516