Molecule SMILES: C1CC(O1)C1=NC=CN1
Rotational constants A, B, C (GHz): 4.69121, 1.11784, 0.99642
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1192.4243
Zero-point vibrational energy (Hartree): 0.138869
Internal energy at 0 K (Hartree): -418.026328
Internal energy at 298.15 K (Hartree): -418.018794
Enthalpy at 298.15 K (Hartree): -418.01785
Free energy at 298.15 K (Hartree): -418.059535
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1701.309303399
Atomization energy at 298.15 K (kcal/mol): -1711.690812295
Atomization enthalpy at 298.15 K (kcal/mol): -1721.173728303
Atomization free energy at 298.15 K (kcal/mol): -1585.646844519