Molecule SMILES: CC1C(N1C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.49654, 1.08203, 1.00998
Dipole moment mu (Debye): 5.2144
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1287.4842
Zero-point vibrational energy (Hartree): 0.133549
Internal energy at 0 K (Hartree): -417.998031
Internal energy at 298.15 K (Hartree): -417.98842
Enthalpy at 298.15 K (Hartree): -417.987476
Free energy at 298.15 K (Hartree): -418.03291
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1683.5526812261
Atomization energy at 298.15 K (kcal/mol): -1692.6308539291
Atomization enthalpy at 298.15 K (kcal/mol): -1702.113769937
Atomization free energy at 298.15 K (kcal/mol): -1568.9394173941