Molecule SMILES: Cn1cnc2c1cco2
Rotational constants A, B, C (GHz): 3.51703, 1.67378, 1.14225
Dipole moment mu (Debye): 4.4309
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1006.2415
Zero-point vibrational energy (Hartree): 0.115723
Internal energy at 0 K (Hartree): -416.842838
Internal energy at 298.15 K (Hartree): -416.835843
Enthalpy at 298.15 K (Hartree): -416.834899
Free energy at 298.15 K (Hartree): -416.87442
Heat capacity at 298.15 K (cal/mol K): 26.457
Atomization energy at 0 K (kcal/mol): -1586.510296903
Atomization energy at 298.15 K (kcal/mol): -1595.452927662
Atomization enthalpy at 298.15 K (kcal/mol): -1603.74985166
Atomization free energy at 298.15 K (kcal/mol): -1483.19909767