Molecule SMILES: c1cnc(cn1)C2CC2
Rotational constants A, B, C (GHz): 4.40389, 1.15304, 0.98475
Dipole moment mu (Debye): 0.9788
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1199.4315
Zero-point vibrational energy (Hartree): 0.138862
Internal energy at 0 K (Hartree): -380.906703
Internal energy at 298.15 K (Hartree): -380.899475
Enthalpy at 298.15 K (Hartree): -380.898531
Free energy at 298.15 K (Hartree): -380.938887
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1762.919392037
Atomization energy at 298.15 K (kcal/mol): -1773.4935461961
Atomization enthalpy at 298.15 K (kcal/mol): -1782.976462204
Atomization free energy at 298.15 K (kcal/mol): -1646.8710151221