Molecule SMILES: CCc1ccn(c1)C
Rotational constants A, B, C (GHz): 5.33936, 1.20924, 1.07013
Dipole moment mu (Debye): 1.9326
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1172.7101
Zero-point vibrational energy (Hartree): 0.16611
Internal energy at 0 K (Hartree): -327.968906
Internal energy at 298.15 K (Hartree): -327.960311
Enthalpy at 298.15 K (Hartree): -327.959367
Free energy at 298.15 K (Hartree): -328.002699
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1854.061936742
Atomization energy at 298.15 K (kcal/mol): -1865.555391586
Atomization enthalpy at 298.15 K (kcal/mol): -1876.224927113
Atomization free energy at 298.15 K (kcal/mol): -1728.4020044741