Molecule SMILES: CC1C2NC2CC1C#N
Rotational constants A, B, C (GHz): 2.26526, 1.6963, 1.32857
Dipole moment mu (Debye): 5.443
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1047.1257
Zero-point vibrational energy (Hartree): 0.161438
Internal energy at 0 K (Hartree): -382.07813
Internal energy at 298.15 K (Hartree): -382.070001
Enthalpy at 298.15 K (Hartree): -382.069056
Free energy at 298.15 K (Hartree): -382.110693
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1870.148757466
Atomization energy at 298.15 K (kcal/mol): -1881.9346315041
Atomization enthalpy at 298.15 K (kcal/mol): -1892.602912013
Atomization free energy at 298.15 K (kcal/mol): -1740.9672446901