Molecule SMILES: O=CC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.46374, 1.4139, 1.14358
Dipole moment mu (Debye): 2.9398
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1083.0225
Zero-point vibrational energy (Hartree): 0.112544
Internal energy at 0 K (Hartree): -416.781247
Internal energy at 298.15 K (Hartree): -416.773249
Enthalpy at 298.15 K (Hartree): -416.772305
Free energy at 298.15 K (Hartree): -416.814101
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1547.861390084
Atomization energy at 298.15 K (kcal/mol): -1556.1746293161
Atomization enthalpy at 298.15 K (kcal/mol): -1564.471553314
Atomization free energy at 298.15 K (kcal/mol): -1445.348382299