Molecule SMILES: OC12CC1C1NC21C#N
Rotational constants A, B, C (GHz): 2.7954, 1.65709, 1.20684
Dipole moment mu (Debye): 3.2854
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 997.6433
Zero-point vibrational energy (Hartree): 0.112293
Internal energy at 0 K (Hartree): -416.724875
Internal energy at 298.15 K (Hartree): -416.717324
Enthalpy at 298.15 K (Hartree): -416.71638
Free energy at 298.15 K (Hartree): -416.756661
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1512.487452736
Atomization energy at 298.15 K (kcal/mol): -1521.0811884911
Atomization enthalpy at 298.15 K (kcal/mol): -1529.378112489
Atomization free energy at 298.15 K (kcal/mol): -1409.3042653391