Molecule SMILES: C1C=C(C(=O)O1)C#N
Rotational constants A, B, C (GHz): 3.94143, 1.85448, 1.27118
Dipole moment mu (Debye): 6.1952
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 856.6513
Zero-point vibrational energy (Hartree): 0.073217
Internal energy at 0 K (Hartree): -397.456447
Internal energy at 298.15 K (Hartree): -397.450083
Enthalpy at 298.15 K (Hartree): -397.449139
Free energy at 298.15 K (Hartree): -397.487254
Heat capacity at 298.15 K (cal/mol K): 22.708
Atomization energy at 0 K (kcal/mol): -1260.5080762411
Atomization energy at 298.15 K (kcal/mol): -1266.291826694
Atomization enthalpy at 298.15 K (kcal/mol): -1272.217394181
Atomization free energy at 298.15 K (kcal/mol): -1185.946201843