Molecule SMILES: CC1CC1C1=CN=CN1
Rotational constants A, B, C (GHz): 3.55951, 1.11327, 1.03597
Dipole moment mu (Debye): 3.7663
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1230.1045
Zero-point vibrational energy (Hartree): 0.161622
Internal energy at 0 K (Hartree): -382.101554
Internal energy at 298.15 K (Hartree): -382.093332
Enthalpy at 298.15 K (Hartree): -382.092388
Free energy at 298.15 K (Hartree): -382.134963
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1884.8475282821
Atomization energy at 298.15 K (kcal/mol): -1896.5750439831
Atomization enthalpy at 298.15 K (kcal/mol): -1907.243952001
Atomization free energy at 298.15 K (kcal/mol): -1756.1968881201