Molecule SMILES: CC1C2NC1(C#N)C2=O
Rotational constants A, B, C (GHz): 1.99235, 1.85455, 1.16158
Dipole moment mu (Debye): 4.3208
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1056.3552
Zero-point vibrational energy (Hartree): 0.112529
Internal energy at 0 K (Hartree): -416.763873
Internal energy at 298.15 K (Hartree): -416.755933
Enthalpy at 298.15 K (Hartree): -416.754988
Free energy at 298.15 K (Hartree): -416.796404
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1536.959048718
Atomization energy at 298.15 K (kcal/mol): -1545.3086834721
Atomization enthalpy at 298.15 K (kcal/mol): -1553.604979961
Atomization free energy at 298.15 K (kcal/mol): -1434.243355526