Molecule SMILES: c1cnc-2cnc[nH]c12
Rotational constants A, B, C (GHz): 4.03173, 1.714, 1.2027
Dipole moment mu (Debye): 4.937
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 938.985
Zero-point vibrational energy (Hartree): 0.10647
Internal energy at 0 K (Hartree): -395.79368
Internal energy at 298.15 K (Hartree): -395.787813
Enthalpy at 298.15 K (Hartree): -395.786869
Free energy at 298.15 K (Hartree): -395.823767
Heat capacity at 298.15 K (cal/mol K): 23.807
Atomization energy at 0 K (kcal/mol): -1543.7348909
Atomization energy at 298.15 K (kcal/mol): -1552.496799067
Atomization enthalpy at 298.15 K (kcal/mol): -1560.20072706
Atomization free energy at 298.15 K (kcal/mol): -1446.118963351