Molecule SMILES: OC12CC3(NC1C23)C#N
Rotational constants A, B, C (GHz): 4.21227, 1.24851, 1.13279
Dipole moment mu (Debye): 4.0972
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1050.039
Zero-point vibrational energy (Hartree): 0.113156
Internal energy at 0 K (Hartree): -416.735618
Internal energy at 298.15 K (Hartree): -416.728334
Enthalpy at 298.15 K (Hartree): -416.72739
Free energy at 298.15 K (Hartree): -416.767102
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1519.228781923
Atomization energy at 298.15 K (kcal/mol): -1527.990062581
Atomization enthalpy at 298.15 K (kcal/mol): -1536.286986579
Atomization free energy at 298.15 K (kcal/mol): -1415.8560868081