Molecule SMILES: C1C2CC1C1=CN=CN21
Rotational constants A, B, C (GHz): 4.14399, 1.61328, 1.41116
Dipole moment mu (Debye): 4.3757
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 929.7799
Zero-point vibrational energy (Hartree): 0.141102
Internal energy at 0 K (Hartree): -380.870646
Internal energy at 298.15 K (Hartree): -380.864621
Enthalpy at 298.15 K (Hartree): -380.863676
Free energy at 298.15 K (Hartree): -380.901079
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1740.2933000241
Atomization energy at 298.15 K (kcal/mol): -1751.6223475101
Atomization enthalpy at 298.15 K (kcal/mol): -1761.104636009
Atomization free energy at 298.15 K (kcal/mol): -1623.1461548501