Molecule SMILES: Cc1ncc(o1)N2CC2
Rotational constants A, B, C (GHz): 4.00373, 1.15178, 0.96732
Dipole moment mu (Debye): 2.7007
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1230.4413
Zero-point vibrational energy (Hartree): 0.13644
Internal energy at 0 K (Hartree): -418.014906
Internal energy at 298.15 K (Hartree): -418.006767
Enthalpy at 298.15 K (Hartree): -418.005823
Free energy at 298.15 K (Hartree): -418.048394
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1694.141895601
Atomization energy at 298.15 K (kcal/mol): -1704.1437615521
Atomization enthalpy at 298.15 K (kcal/mol): -1713.62667756
Atomization free energy at 298.15 K (kcal/mol): -1578.65576675