Molecule SMILES: c1cnc-2coccc12
Rotational constants A, B, C (GHz): 4.02188, 1.67112, 1.18058
Dipole moment mu (Debye): 3.0096
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 953.9705
Zero-point vibrational energy (Hartree): 0.105157
Internal energy at 0 K (Hartree): -399.601415
Internal energy at 298.15 K (Hartree): -399.595511
Enthalpy at 298.15 K (Hartree): -399.594567
Free energy at 298.15 K (Hartree): -399.631559
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1583.961982854
Atomization energy at 298.15 K (kcal/mol): -1592.701300697
Atomization enthalpy at 298.15 K (kcal/mol): -1600.40522869
Atomization free energy at 298.15 K (kcal/mol): -1486.742013484