Molecule SMILES: Cc1cnc(o1)N2CC2
Rotational constants A, B, C (GHz): 4.81821, 1.07848, 0.92716
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1270.1256
Zero-point vibrational energy (Hartree): 0.136825
Internal energy at 0 K (Hartree): -418.018129
Internal energy at 298.15 K (Hartree): -418.010048
Enthalpy at 298.15 K (Hartree): -418.009104
Free energy at 298.15 K (Hartree): -418.051394
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1696.164357108
Atomization energy at 298.15 K (kcal/mol): -1706.202618581
Atomization enthalpy at 298.15 K (kcal/mol): -1715.685534589
Atomization free energy at 298.15 K (kcal/mol): -1580.53829375