Molecule SMILES: Cn1cnc2c1[nH]nc2
Rotational constants A, B, C (GHz): 3.41952, 1.70296, 1.14505
Dipole moment mu (Debye): 5.3912
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1001.0575
Zero-point vibrational energy (Hartree): 0.116383
Internal energy at 0 K (Hartree): -413.006723
Internal energy at 298.15 K (Hartree): -412.999428
Enthalpy at 298.15 K (Hartree): -412.998484
Free energy at 298.15 K (Hartree): -413.03862
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1528.474499529
Atomization energy at 298.15 K (kcal/mol): -1537.2282500791
Atomization enthalpy at 298.15 K (kcal/mol): -1545.525174077
Atomization free energy at 298.15 K (kcal/mol): -1425.000775465