Molecule SMILES: c1ccn(c1)C2CC2
Rotational constants A, B, C (GHz): 5.89961, 1.44587, 1.2805
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 972.0397
Zero-point vibrational energy (Hartree): 0.144278
Internal energy at 0 K (Hartree): -326.740004
Internal energy at 298.15 K (Hartree): -326.733072
Enthalpy at 298.15 K (Hartree): -326.732128
Free energy at 298.15 K (Hartree): -326.771854
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1710.766491538
Atomization energy at 298.15 K (kcal/mol): -1721.526388361
Atomization enthalpy at 298.15 K (kcal/mol): -1731.009931878
Atomization free energy at 298.15 K (kcal/mol): -1597.2582710551