Molecule SMILES: CCc1ccn(n1)CC
Rotational constants A, B, C (GHz): 3.90516, 0.914, 0.8155
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1519.868
Zero-point vibrational energy (Hartree): 0.183396
Internal energy at 0 K (Hartree): -383.309014
Internal energy at 298.15 K (Hartree): -383.299465
Enthalpy at 298.15 K (Hartree): -383.298521
Free energy at 298.15 K (Hartree): -383.344811
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -2014.687925508
Atomization energy at 298.15 K (kcal/mol): -2027.3598422541
Atomization enthalpy at 298.15 K (kcal/mol): -2039.214742282
Atomization free energy at 298.15 K (kcal/mol): -1874.164815066