Molecule SMILES: Cc1ccn(n1)C2CC2
Rotational constants A, B, C (GHz): 5.10724, 0.97878, 0.8841
Dipole moment mu (Debye): 1.9676
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1365.3999
Zero-point vibrational energy (Hartree): 0.160228
Internal energy at 0 K (Hartree): -382.081972
Internal energy at 298.15 K (Hartree): -382.073431
Enthalpy at 298.15 K (Hartree): -382.072486
Free energy at 298.15 K (Hartree): -382.116971
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1872.559647044
Atomization energy at 298.15 K (kcal/mol): -1884.0869873741
Atomization enthalpy at 298.15 K (kcal/mol): -1894.755267883
Atomization free energy at 298.15 K (kcal/mol): -1744.906746192