Molecule SMILES: O=C1NCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.89748, 1.01707, 0.86869
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1239.0367
Zero-point vibrational energy (Hartree): 0.114905
Internal energy at 0 K (Hartree): -416.863364
Internal energy at 298.15 K (Hartree): -416.855684
Enthalpy at 298.15 K (Hartree): -416.85474
Free energy at 298.15 K (Hartree): -416.895853
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1599.390546637
Atomization energy at 298.15 K (kcal/mol): -1607.903333731
Atomization enthalpy at 298.15 K (kcal/mol): -1616.200257729
Atomization free energy at 298.15 K (kcal/mol): -1496.648498067