Molecule SMILES: O=C1C2NC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.36841, 1.29966, 1.16327
Dipole moment mu (Debye): 3.683
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1030.9361
Zero-point vibrational energy (Hartree): 0.090614
Internal energy at 0 K (Hartree): -415.590153
Internal energy at 298.15 K (Hartree): -415.583308
Enthalpy at 298.15 K (Hartree): -415.582364
Free energy at 298.15 K (Hartree): -415.62171
Heat capacity at 298.15 K (cal/mol K): 25.957
Atomization energy at 0 K (kcal/mol): -1428.290805152
Atomization energy at 298.15 K (kcal/mol): -1435.550456773
Atomization enthalpy at 298.15 K (kcal/mol): -1442.661388761
Atomization free energy at 298.15 K (kcal/mol): -1338.3348799661