Molecule SMILES: OC1(CC2(CN2)C1)C#N
Rotational constants A, B, C (GHz): 2.99965, 1.2262, 1.02423
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1174.5942
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -417.974441
Internal energy at 298.15 K (Hartree): -417.965989
Enthalpy at 298.15 K (Hartree): -417.965045
Free energy at 298.15 K (Hartree): -418.007625
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1668.7497439161
Atomization energy at 298.15 K (kcal/mol): -1678.5551995501
Atomization enthalpy at 298.15 K (kcal/mol): -1688.038115558
Atomization free energy at 298.15 K (kcal/mol): -1553.072852329