Molecule SMILES: CC1C2NC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.22376, 1.31104, 1.03613
Dipole moment mu (Debye): 4.9569
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1127.0312
Zero-point vibrational energy (Hartree): 0.11192
Internal energy at 0 K (Hartree): -416.790018
Internal energy at 298.15 K (Hartree): -416.781797
Enthalpy at 298.15 K (Hartree): -416.780852
Free energy at 298.15 K (Hartree): -416.822987
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1553.365271523
Atomization energy at 298.15 K (kcal/mol): -1561.538576248
Atomization enthalpy at 298.15 K (kcal/mol): -1569.834872737
Atomization free energy at 298.15 K (kcal/mol): -1450.9244272731