Molecule SMILES: OC12CN3C1C3(C2)C#N
Rotational constants A, B, C (GHz): 4.41165, 1.2241, 1.10872
Dipole moment mu (Debye): 4.7865
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1063.2487
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -416.748003
Internal energy at 298.15 K (Hartree): -416.740768
Enthalpy at 298.15 K (Hartree): -416.739824
Free energy at 298.15 K (Hartree): -416.779456
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1527.000480888
Atomization energy at 298.15 K (kcal/mol): -1535.792509487
Atomization enthalpy at 298.15 K (kcal/mol): -1544.089433485
Atomization free energy at 298.15 K (kcal/mol): -1423.608332994