Molecule SMILES: c1coc(=O)nc1C#N
Rotational constants A, B, C (GHz): 3.7219, 1.27761, 0.95112
Dipole moment mu (Debye): 5.3031
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.1233
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1093.8797
Zero-point vibrational energy (Hartree): 0.066423
Internal energy at 0 K (Hartree): -451.59859
Internal energy at 298.15 K (Hartree): -451.591602
Enthalpy at 298.15 K (Hartree): -451.590657
Free energy at 298.15 K (Hartree): -451.630697
Heat capacity at 298.15 K (cal/mol K): 24.968
Atomization energy at 0 K (kcal/mol): -1297.2518657361
Atomization energy at 298.15 K (kcal/mol): -1302.6440505731
Atomization enthalpy at 298.15 K (kcal/mol): -1308.5683630421
Atomization free energy at 298.15 K (kcal/mol): -1220.7560086