Molecule SMILES: CCc1ccn(c1)CC
Rotational constants A, B, C (GHz): 3.6952, 0.86816, 0.80326
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1574.3355
Zero-point vibrational energy (Hartree): 0.19461
Internal energy at 0 K (Hartree): -367.260112
Internal energy at 298.15 K (Hartree): -367.250333
Enthalpy at 298.15 K (Hartree): -367.249389
Free energy at 298.15 K (Hartree): -367.295928
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -2132.605651734
Atomization energy at 298.15 K (kcal/mol): -2146.0224216631
Atomization enthalpy at 298.15 K (kcal/mol): -2158.470317696
Atomization free energy at 298.15 K (kcal/mol): -1985.717089996