Molecule SMILES: Cc1ccn(c1)C2CC2
Rotational constants A, B, C (GHz): 5.20249, 0.93677, 0.85226
Dipole moment mu (Debye): 1.8261
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1419.8167
Zero-point vibrational energy (Hartree): 0.171663
Internal energy at 0 K (Hartree): -366.033518
Internal energy at 298.15 K (Hartree): -366.02478
Enthalpy at 298.15 K (Hartree): -366.023836
Free energy at 298.15 K (Hartree): -366.06814
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1990.758497302
Atomization energy at 298.15 K (kcal/mol): -2003.0513986121
Atomization enthalpy at 298.15 K (kcal/mol): -2014.313302635
Atomization free energy at 298.15 K (kcal/mol): -1856.4916515901