Molecule SMILES: CC1CC1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.53827, 1.16733, 1.05648
Dipole moment mu (Debye): 3.2689
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1208.6061
Zero-point vibrational energy (Hartree): 0.161402
Internal energy at 0 K (Hartree): -382.10251
Internal energy at 298.15 K (Hartree): -382.094227
Enthalpy at 298.15 K (Hartree): -382.093283
Free energy at 298.15 K (Hartree): -382.136464
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1885.447426886
Atomization energy at 298.15 K (kcal/mol): -1897.1366645381
Atomization enthalpy at 298.15 K (kcal/mol): -1907.805572556
Atomization free energy at 298.15 K (kcal/mol): -1757.1387791291