Molecule SMILES: CCCn1ncc(n1)C
Rotational constants A, B, C (GHz): 4.5776, 0.82848, 0.75219
Dipole moment mu (Debye): 0.5459
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1596.655
Zero-point vibrational energy (Hartree): 0.171624
Internal energy at 0 K (Hartree): -399.354282
Internal energy at 298.15 K (Hartree): -399.3447
Enthalpy at 298.15 K (Hartree): -399.343756
Free energy at 298.15 K (Hartree): -399.390569
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1894.489831576
Atomization energy at 298.15 K (kcal/mol): -1906.251860272
Atomization enthalpy at 298.15 K (kcal/mol): -1917.513764295
Atomization free energy at 298.15 K (kcal/mol): -1760.6515745111